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Journal articles on the topic 'Hydrogen Bond Dimer'

Author: Grafiati

Published: 4 June 2021

Last updated: 16 February 2022

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1

Gorski, Alexandr, Sylwester Gawinkowski, Roman Luboradzki, Marek Tkacz, Randolph P. Thummel, and Jacek Waluk. "Polymorphism, Hydrogen Bond Properties, and Vibrational Structure of 1H-Pyrrolo[3,2-h]Quinoline Dimers." Journal of Atomic, Molecular, and Optical Physics 2012 (July 26, 2012): 1–11. http://dx.doi.org/10.1155/2012/236793.

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Two forms of cyclic, doubly hydrogen-bonded dimers are discovered for crystalline 1H-pyrrolo[3,2-h]quinoline, a bifunctional molecule possessing both hydrogen bond donor and acceptor groups. One of the forms is planar, the other is twisted. Analysis of IR and Raman spectra, combined with DFT calculations, allows one to assign the observed vibrations and to single out vibrational transitions which can serve as markers of hydrogen bond formation and dimer structure. Raman spectra measured for samples submitted to high pressure indicate a transition from the planar towards the twisted structure. Formation of intermolecular hydrogen bonds leads to a large increase of the Raman intensity of the NH stretching band: it can be readily observed for the dimer, but is absent in the monomer spectrum.

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2

Kerscher, Tobias, Peter Klüfers, and Wolfgang Kügel. "Hydrogen-bond thio acceptors in O-methyl 3,4-dimethylpyrrole-2-thiocarboxylate." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (October 3, 2007): o4217. http://dx.doi.org/10.1107/s1600536807047599.

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Molecules of the title compound, C8H11NOS, are flat and almost C s-symmetric. Bond lengths and angles resemble calculated values at the B3LYP/6-311+G(2 d,p) level of theory. The solid is characterized by van der Waals bonding and π stacking (stacking distance = 3.352 Å) of the basic motif of the structure: planar centrosymmetric dimers that are bonded by pairs of symmetry-equivalent N—H...S bonds. The dimer structure is rationalized by the nature of the hydrogen-bond acceptor orbital, the S(3p) orbital located in the molecular plane. The double-donor–double-acceptor situation in the dimer results in an unusual C=S...H angle of about 127° which is large compared with isolated C=S...H bonds (circa 100°), but small compared with the almost linear acceptor geometry in related oxo compounds.

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3

Begum, M. S., M. B. H. Howlader, M. C. Sheikh, R. Miyatake, and E. Zangrando. "Crystal structure ofS-hexyl (E)-3-(2-hydroxybenzylidene)dithiocarbazate." Acta Crystallographica Section E Crystallographic Communications 72, no. 3 (February 6, 2016): 290–92. http://dx.doi.org/10.1107/s2056989016001857.

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The title compound, C14H20N2OS2[systematic name:S-hexyl (E)-2-(2-hydroxybenzylidene)hydrazine-1-carbodithioate], crystallizes with four independent molecules (A–D) in the asymmetric unit. All four molecules adopt anEconformation with respect to the C=N bond of the benzylidene moiety and have an intramolecular O—H...N hydrogen bond generating anS(6) ring motif. In the crystal, theAandDmolecules are connected by a pair N—H...S hydrogen bonds, forming a dimer with anR22(8) ring motif. In the case of moleculesBandC, they are linked to themselves by pairs of N—H...S hydrogen bonds, formingB–BandC–Cinversion dimers withR22(8) ring motifs.

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4

Kumar, M. Krishna, P. Pandi, S. Sudhahar, G. Chakkaravarthi, and R. Mohan Kumar. "Crystal structure of 4-aminobenzoic acid–4-methylpyridine (1/1)." Acta Crystallographica Section E Crystallographic Communications 71, no. 2 (January 21, 2015): o125—o126. http://dx.doi.org/10.1107/s2056989015000791.

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In the title 1:1 adduct, C6H7N·C7H7NO2, the carboxylic acid group is twisted at an angle of 4.32 (18)° with respect to the attached benzene ring. In the crystal, the carboxylic acid group is linked to the pyridine ring by an O—H...N hydrogen bond, forming a dimer. The dimers are linked by N—H...O hydrogen bonds, generating (010) sheets.

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5

Abosadiya, Hamza M., Siti Aishah Hasbullah, Bohari M. Yamin, and Adibatul H. Fadzil. "1-(4-Chlorobutanoyl)-3-(3-chlorophenyl)thiourea." Acta Crystallographica Section E Structure Reports Online 70, no. 6 (May 17, 2014): o675. http://dx.doi.org/10.1107/s1600536814009295.

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The two independent molecules in the asymmetric unit of the title compound, C11H12Cl2N2OS, exhibit different conformations, with the benzene ring and the N2CS thiourea group forming dihedral angles of 87.40 (18) and 69.42 (15)°. An intramolecular N—H...O hydrogen bond is present in each molecule. Two further N—H...O hydrogen bonds link the independent molecules into a dimer. In the crystal, the dimers are linked by N—H...S and C—H...S hydrogen bonds, forming chains parallel to thecaxis.

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6

Kashiwagi, Yukiyasu, Koji Kubono, and Toshiyuki Tamai. "Crystal structure of 7,7′-[(pyridin-2-yl)methylene]bis(5-chloroquinolin-8-ol)." Acta Crystallographica Section E Crystallographic Communications 76, no. 8 (July 14, 2020): 1271–74. http://dx.doi.org/10.1107/s2056989020009317.

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In the title compound, C24H15Cl2N3O2, one quinoline ring system is essentially planar and the other is slightly bent. An intramolecular O—H...N hydrogen bond involving the hydroxy group and a pyridine N atom forms an S(5) ring motif. In the crystal, two molecules are associated into an inversion dimer with two R 2 2(7) ring motifs through intermolecular O—H...N and O—H...O hydrogen bonds. The dimers are further linked by an intermolecular C—H...O hydrogen bond and four C—H...π interactions, forming a two-dimensional network parallel to (001).

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7

LIU, YU-HUI, and PAN-WANG ZHOU. "FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION." Journal of Theoretical and Computational Chemistry 11, no. 03 (June 2012): 493–504. http://dx.doi.org/10.1142/s0219633612500265.

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Time-dependent density functional theory (TDDFT) and second-order coupled cluster method with resolution-of-the-identity approximation (RICC2) were used to investigate the photolysis dynamics of 9-fluorenol (FOH) in alcohols. In this work, a novel mechanism for the accelerated photolysis dynamics of FOH in alcohols is proposed for the first time. The two hydrogen bonds present different effects in the dissociation process of C9–O bond in MeOH⋯FOH⋯MeOH trimer: formation of hydrogen bond MeOH⋯FOH could weaken the C9–O bond, while, hydrogen bond FOH⋯MeOH fastens the bond. Moreover, the thermodynamic equilibrium can be accomplished in both ground and excited states between hydrogen-bonded complexes, since the hydrogen bond reorganization occurs in hundreds of femtosecond upon the excitation. The excited-state potential energy (PE) curves along C9–O bond have been optimized in S1 state. The cleavage of C9–O bond upon the photoexcitation would be facilitated effectively in MeOH⋯FOH dimer. This leads the thermodynamic equilibrium between hydrogen-bonded complexes leaning to the side of MeOH⋯FOH dimer to quench the fluorescence. Therefore, the photolysis of 9-fluorenol in alcohols can be facilitated effectively by MeOH⋯FOH hydrogen bond via excited-state hydrogen bond reorganization. Additionally, the excited-state hydrogen bond reorganization is also the rate-controlling step in photolysis of FOH in alcohols, since there is no barrier in the PE curve of MeOH⋯FOH dimer.

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8

Volkova, Tatiana G., Iroda Mamirjon kizi Abdukhalimova, and Irina O. Talanova. "Hydrogen bonds in molecular crystals alanine and tyrosine: NBO analysis." Butlerov Communications 64, no. 10 (October 31, 2020): 1–6. http://dx.doi.org/10.37952/roi-jbc-01/20-64-10-1.

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At present, the theoretical concepts of the hydrogen bond (H-bond) in condensed media, for example, in living systems, biomolecules, are not fully solved. Quantum chemical modeling is used as one of the methods for studying the nature and determining the strength of the H-bond. In this paper, we continue to study the system of hydrogen bonds in molecular crystals of alanine and tyrosine. The dimers of these amino acids were modeled using the DFT method using the B97D functional with bases 6-31++G**. In the framework of NBO analysis, the stabilization energies of the formed hydrogen bond and the value of the transferred charge are calculated. It is shown that in alanine dimers, the main factor affecting the h-bond stabilization energy is the geometric parameters and, first of all, (N-H...O). The binding σ-orbital of the hydrogen bond is the result of the interaction of a hybrid NBO of the lone electron pairs of an oxygen atom and a loosening σ*-NBO N−H bond. The nature of bond formation in all three cases is the same, and the charge transfer value is greater than the value of the bond criterion, which indicates the presence of hydrogen bonds in all analyzed alanine systems. In tyrosine dimers, two H-bonds are formed that are similar in nature, as well as in geometric and energy parameters. The third H-bond is very weak, and the amount of charge transfer indicates its absence. The main interaction between the molecules in the third tyrosine dimer is the H-bond between the –СОО− and –OH groups. It was found that the scheme of formation of hydrogen bonds in molecular crystals of tyrosine is somewhat different from that of alanine.

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9

WANG, JIAHAI. "A MOLECULAR RECOGNITION MODEL FOR ENANTIOSELECTIVITY AND AUTOINDUCTION IN CYANOHYDRIN FORMATION CATALYZED BY CYCLO[(S)-HIS-(S)-PHE]." Journal of Theoretical and Computational Chemistry 09, no. 02 (April 2010): 495–510. http://dx.doi.org/10.1142/s0219633610005803.

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A molecular recognition mechanism based on dimeric model for cyclic dipeptide Cyclo[(S)-His-(S)-Phe] (abridged CHP) catalyzed autoinduction is proposed according to the inference of previous experimental findings, which is supported by theoretical calculation with Oniom(B3LYP/3-21G*:AM1) method. The most unstable CHP dimer whose intermolecular hydrogen bonds are immensely lessened by two intramolecular hydrogen bonds is defined as the highest active component (IIa) existing in solid among the three possible dimers (Ia, IIa, and IIb). The carbonyl group of benzaldehyde coordinates to CHP dimer (IIa) by a hydrogen bond with Phe–NαH rather than His–NαH and HCN interacted with the imidazole moiety of His residue to form cyanide ion. In view of the theoretical calculation and experimental results, the structures of the nine-ring complexes derived from interaction between catalytic active dimer CHP(IIa) and cyanohydrins were postulated to explain the enantioselective autoinduction: The structure of no nitrile involved six-ring complex derived from interaction between catalytic active dimer CHP(IIa) and cyanohydrins were postulated to explain the elimination of enantioselective autoinduction.

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10

Wijaya, Karna, Oliver Moers, Armand Blaschette, and Peter G. Jones. "Polysulfonylamine, XC [1] Carbonsäure-Dimere, Wasser-Dimere und 18-Krone-6-Moleküle als Baugruppen eines supramolekularen Kettenpolymers: Darstellung und Struktur von (CH2CH2O)6 • 4H2O • 2HN(SO2C6H4-4-COOH)2 / Polysulfonylamines, XC [1] Carboxylic Acid Dimers, Water Dimers and 18-Crown-6 Molecules as Building Blocks in a Supramolecular Chain Polymer: Synthesis and Structure of (CH2CH2O)6 · 4H2O · 2HN(SO2C6H4-4-COOH)2." Zeitschrift für Naturforschung B 52, no. 8 (August 1, 1997): 997–1002. http://dx.doi.org/10.1515/znb-1997-0821.

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The ternary title complex (2) is readily obtained by co-crystallization of 18-crown-6 (18C6) and di(4-carboxybenzenesulfonyl)amine (1) from hot water and was characterized by low-temperature X-ray diffraction. The crystal structure (triclinic, space group P1̄) displays one-dimensional polymeric sequences [(H2O)2···18C6···(H2O)2···{HN(SO2C6H4-4-COOH)2}2] in which the molecules are associated through seven independent hydrogen bonds. The 18C6 ring lies on a crystallographic inversion centre and adopts the common pseudo-D3d conformation. On both sides, the ring is flanked by a strongly hydrogen-bonded water dimer H2O-H-OH. This species forms three weak O-H-O bonds to alternating ether oxygen atoms and accepts a strong N-H-O bond from the adjacent acid dimer (1)2. The water dimers thus act as ideal donor-acceptor balancing links between the hexafunctional polyether and the monofunctional NH groups of the (1)2 dimers. The (1)2 dimer itself is formed by two symmetry related cyclic O-H···O interactions (both H disordered) of the well-known carboxylic acid dimer type. To this effect, molecule 1 adopts a folded, pseudo-Cs symmetric conformation with stacked carboxyphenyl groups.

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11

Torabi Farkhani, Elham, Mehrdad Pourayoubi, Mohammad Izadyar, Pavel V. Andreev, and Ekaterina S. Shchegravina. "Evaluation of N—H...S and N—H...π interactions inO,O′-diethylN-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies." Acta Crystallographica Section C Structural Chemistry 74, no. 7 (June 18, 2018): 847–55. http://dx.doi.org/10.1107/s2053229618007933.

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In the crystal structure ofO,O′-diethylN-(2,4,6-trimethylphenyl)thiophosphate, C13H22NO2PS, two symmetrically independent thiophosphoramide molecules are linked through N—H...S and N—H...π hydrogen bonds to form a noncentrosymmetric dimer, withZ′ = 2. The strengths of the hydrogen bonds were evaluated using density functional theory (DFT) at the M06-2X level within the 6-311++G(d,p) basis set, and by considering the quantum theory of atoms in molecules (QTAIM). It was found that the N—H...S hydrogen bond is slightly stronger than the N—H...π hydrogen bond. This is reflected in differences between the calculated N—H stretching frequencies of the isolated molecules and the frequencies of the same N—H units involved in the different hydrogen bonds of the hydrogen-bonded dimer. For these hydrogen bonds, the corresponding charge transfers,i.e.lp (or π)→σ*, were studied, according to the second-order perturbation theory in natural bond orbital (NBO) methodology. Hirshfeld surface analysis was applied for a detailed investigation of all the contacts participating in the crystal packing.

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12

Feyereisen, Martin W., David Feller, and David A. Dixon. "Hydrogen Bond Energy of the Water Dimer." Journal of Physical Chemistry 100, no. 8 (January 1996): 2993–97. http://dx.doi.org/10.1021/jp952860l.

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13

Rukk, N. S., R. S. Shamsiev, D. V. Albov, and S. N. Mudretsova. "Structural characterization of hydrogen bonding for antipyrine derivatives: Single-crystal X-ray diffraction and theoretical studies." Fine Chemical Technologies 16, no. 2 (May 25, 2021): 113–37. http://dx.doi.org/10.32362/2410-6593-2021-16-2-113-124.

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Objectives. The paper is devoted to the crystal structure characterization of 5-methyl-2-phenyl4H-pyrazol-3-one (compound I) and 2-(4-chlorophenyl)-5-methyl-4H-pyrazol-3-one (compound II).Methods. Single-crystal X-ray diffraction studies and theoretical calculations: Density functional theory and quantum theory of atoms in molecules.Results. In the solid state, the crystal structure of compound I is characterized by the alternation of OH and NH tautomers connected via O–H---O and N–H---N hydrogen bonds. For compound II, the existence of chains built from the NH monomers via hydrogen bonding can be explained by the peculiarities of cooperative effects. In the framework of quantum theory of atoms in molecules, the following topological characteristics are calculated for all dimers: electron density, Laplacian of electron density, density of kinetic, potential, and total energy in the critical point of the intermolecular hydrogen bond. It is concluded that the hydrogen bond in dimers 1–4, 7 (compound I), and 8–11 (compound II) can be assigned to the intermediate (between covalent and dispersion types) interaction owing to hydrogen bond formation with the participation of electronegative oxygen- (and/or nitrogen-) atoms, whereas H-bond in dimers 5 and 6 (compound I) can be attributed to the dispersion one (no hydrogen bond formation or weak H-bond formation), and it represents the weak interaction, being in agreement with length for intermolecular hydrogen bond in dimers. The electron density and total energy density values demonstrate that the strongest intermolecular H-bonds take place in dimers 1 (OH---O), 4 (OH---O), 7 (OH---N), 8 (OH---O), 9 (NH---N), and 11 (OH---N). The results obtained for compounds I and II are compared with data for antipyrine (1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one; compound III)Conclusions. An important role of intermolecular hydrogen bonding in the crystal packing, molecule association and self-organization via dimer- or more extended species formation has been demonstrated.

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14

WANG, CUIHONG, RUIQIN ZHANG, and ZIJING LIN. "A COMPARATIVE STUDY ON INTERMOLECULAR HYDROGEN BOND INTERACTIONS IN MOLECULAR DIMERS USING DIFFERENT LEVELS OF COMPUTATIONAL METHODS." Journal of Theoretical and Computational Chemistry 11, no. 06 (December 2012): 1237–59. http://dx.doi.org/10.1142/s0219633612500836.

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Hydrogen bond interactions in biological systems are important scientific issues but are challenging for their theoretical determinations at quantum-mechanical level of theory. Due to the different approximations, the available theoretical approaches often predict diverse hydrogen bond lengths and strengths. In this work, we evaluated the reliabilities of a number of widely used theoretical approaches including HF, SVWN, BLYP, PW91, B3LYP, BH and HLYP, B97D, M06L, MP2, and DFTB-D in studying hydrogen bonding, by calculating the hydrogen bond lengths and binding energies of 23 dimers formed by HCOOH , NH3 and Glycine. We also compared the effects of STO-3G, 6-31+G**, 6-311++G** and 6-311++G(2df,2p) basis sets on the results. Our result shows that, M06L, B3LYP and BHandHLYP methods can predict accurate dimer structures with a moderate basis set. Moreover, DFTB-D also gives reasonably reliable results with high efficiency and satisfactory precision, being a good choice for studying complex structures which contain hydrogen bonds.

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15

Alcantara Emiliano, Sannyele, Sheyla Welma Duarte Silva, Mariano Alves Pereira, Valeria R.dos Santos Malta, and Tatiane Luciano Balliano. "Crystal structure and conformational analysis of 2-hydroxy-3-(2-methylprop-1-en-1-yl)naphthalene-1,4-dione." Acta Crystallographica Section E Crystallographic Communications 72, no. 2 (January 16, 2016): 188–90. http://dx.doi.org/10.1107/s2056989015024755.

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In the structure of the title compound, C14H12O3, the substituent side chain, in which the H atoms of both methyl groups are disordered over six equivalent sites, lies outside of the plane of the naphthalenedione ring. The ring-to-chain C—C—C—C torsion angles are 50.7 (3), −176.6 (2) and 4.9 (4)°. An intramolecular methyl–hydroxy C—H...O hydrogen bond is present. In the crystal, molecules are primarily connected by intermolecular O—H...O hydrogen bonds, forming a centrosymmetric cyclic dimer motif [graph setR22(10)]. Also present is a weak intermolecular C—H...O hydrogen bond linking the dimers and a weak π–π ring interaction [ring centroid separation = 3.7862 (13) Å], giving layers parallel to (10-3).

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16

El Ghozlani, Mohamed, El Mostapha Rakib, Ahmed Gamouh, Mohamed Saadi, and Lahcen El Ammari. "Crystal structure of 3-{1-[(1-allyl-1H-indazol-6-yl)amino]ethylidene}-6-methyl-2H-pyran-2,4(3H)-dione." Acta Crystallographica Section E Structure Reports Online 70, no. 12 (November 15, 2014): o1256. http://dx.doi.org/10.1107/s1600536814024520.

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In the title compound, C18H17N3O3, the dihedral angle between the planes of the indazole ring system [maximum deviation = 0.012 (1) Å] and the pyran-2,4-dione ring is 54.03 (6)°. An intramolecular N—H...O hydrogen bond closes anS(6) ring. The same H atom also participates in an intermolecular N—H...O hydrogen bond, which generates an inversion dimer. The dimers are linked by weak C—H...O contacts, thereby forming a three-dimensional network.

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17

Xuan, Xiao-Peng, Liang-Liang Chang, Heng Zhang, Na Wang, and Yang Zhao. "Hydrogen bonds in the crystal structure of hydrophobic and hydrophilic COOH-functionalized imidazolium ionic liquids." CrystEngComm 16, no. 14 (2014): 3040–46. http://dx.doi.org/10.1039/c3ce42492h.

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Hydrogen bonds such as the classic O–H⋯X (halide ion) hydrogen bond and the carboxyl group dimer were observed in the crystal structures of hydrophilic and hydrophobic COOH-functionalized imidazolium ionic liquids, respectively.

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18

Jones, Paul M., Huan Tang, Yiao-Tee Hsia, Xiaoping Yan, James D. Kiely, Junwei Huang, Christopher Platt, Xiaoding Ma, Michael Stirniman, and Lang Dinh. "Atomistic Frictional Properties of the C(100)2x1-H Surface." Advances in Tribology 2013 (2013): 1–11. http://dx.doi.org/10.1155/2013/850473.

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Density functional theory- (DFT-) based ab initio calculations were used to investigate the surface-to-surface interaction and frictional behavior of two hydrogenated C(100) dimer surfaces. A monolayer of hydrogen atoms was applied to the fully relaxed C(100)2x1 surface having rows of C=C dimers with a bond length of 1.39 Å. The obtained C(100)2x1-H surfaces (C–H bond length 1.15 Å) were placed in a large vacuum space and translated toward each other. A cohesive state at a surface separation of 4.32 Å that is stabilized by approximately 0.42 eV was observed. An increase in the charge separation in the surface dimer was calculated at this separation having a 0.04 e transfer from the hydrogen atom to the carbon atom. The Mayer bond orders were calculated for the C–C and C–H bonds and were found to be 0.962 and 0.947, respectively.σC–H bonds did not change substantially from the fully separated state. A significant decrease in the electron density difference between the hydrogen atoms on opposite surfaces was seen and assigned to the effects of Pauli repulsion. The surfaces were translated relative to each other in the (100) plane, and the friction force was obtained as a function of slab spacing, which yielded a 0.157 coefficient of friction.

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19

Xu, Dong-Yan, Ying Liu, Ming-Li Liu, Jun-Fa Wei, and Jian-Min Dou. "[2-Oxido-1-naphthaldehyde (2-hydroxybenzoyl)hydrazonato]pyridinecopper(II)." Acta Crystallographica Section E Structure Reports Online 62, no. 4 (March 3, 2006): m671—m673. http://dx.doi.org/10.1107/s1600536806006696.

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The approximately planar complex molecule, [Cu(C18H12N2O3)(C5H5N)], contains one L 2− ligand (L 2− is the dianion of 2-hydroxy-1-naphthaldehyde 2-hydroxybenzoylhydrazone), one Cu atom and one pyridine molecule. The Cu centre shows square-planar N2O2Cu coordination. The tridentate dianion has an intramolecular N...H—O hydrogen bond. Each pair of adjacent molecules is linked together by π–π stacking and Cu...N interactions, which lead to the existence of a dimer. Owing to C—H...O hydrogen bonds, these dimers are further assembled into a two-dimensional framework.

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20

Finneran, Ian A., P. Brandon Carroll, Griffin J. Mead, and Geoffrey A. Blake. "Hydrogen bond competition in the ethanol–methanol dimer." Physical Chemistry Chemical Physics 18, no. 32 (2016): 22565–72. http://dx.doi.org/10.1039/c6cp03980d.

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21

Nimthong-Roldán, Arunpatcha, Janejira Ratthiwal, and Yupa Wattanakanjana. "Crystal structure of bis[μ-bis(diphenylphosphanyl)methane-κ2P:P′]-μ-chlorido-chlorido-1κCl-(1-phenylthiourea-2κS)disilver acetonitrile hemisolvate." Acta Crystallographica Section E Crystallographic Communications 71, no. 6 (May 23, 2015): m133—m134. http://dx.doi.org/10.1107/s2056989015008981.

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In the dinuclear title complex, [Ag2Cl2(C7H8N2S)(C25H22P2)2]·0.5CH3CN, each AgIion displays a distorted tetrahedral coordination geometry with two P atoms from two bis(diphenylphosphanyl)methane (dppm) ligands, one bridging chloride ion, one terminal chloride ion and one terminal S atom from theN,N′-phenylthiourea (ptu) ligand. The dppm ligands and the bridging chloride ion force the two Ag atoms into close proximity, with a short Ag...Ag separation of 3.2064 (2) Å. In the crystal, complex molecules are linked by N—H...Cl hydrogen bonds forming a dimer. The dimers are linkedviaweak C— H...Cl hydrogen bonds forming a two-dimensional supramolecular architecture in theyzplane. In addition, an intramolecular N—H...Cl hydrogen bond is observed.

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22

Li, Jin-Zhou, Heng-Qiang Zhang, Hong-Xin Li, Pi-Zhi Che, and Tian-Chi Wang. "1-(4-Chlorophenyl)-4-(2-furoyl)-3-(2-furyl)-1H-pyrazol-5-ol." Acta Crystallographica Section E Structure Reports Online 63, no. 3 (February 14, 2007): o1289—o1290. http://dx.doi.org/10.1107/s1600536807006538.

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The crystal structure of the title compound, C18H11ClN2O4, contains intra- and intermolecular hydrogen bonds that link the ketone and hydroxyl groups. The intermolecular hydrogen bond results in the formation of a dimer with an R 2 2(12) graph-set motif.

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23

Scharge, Tina, Corinna Emmeluth, Thomas Häber, and Martin A. Suhm. "Competing hydrogen bond topologies in 2-fluoroethanol dimer." Journal of Molecular Structure 786, no. 2-3 (April 2006): 86–95. http://dx.doi.org/10.1016/j.molstruc.2005.09.022.

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24

Li, Danhui, Zhiyuan Zhang, Wanrun Jiang, Yu Zhu, Yi Gao, and Zhigang Wang. "Uncooperative Effect of Hydrogen Bond on Water Dimer." Chinese Physics Letters 38, no. 1 (January 1, 2021): 013101. http://dx.doi.org/10.1088/0256-307x/38/1/013101.

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25

Su, Ping, Xue-gang Song, Ren-qiang Sun, and Xing-man Xu. "Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate." Acta Crystallographica Section E Crystallographic Communications 72, no. 6 (May 27, 2016): 861–63. http://dx.doi.org/10.1107/s2056989016008215.

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The asymmetric unit of the title organic salt [systematic name: 1H-pyrazol-2-ium 2,4,6-trinitrophenolate–1H-pyrazole (1/1)], H(C3H4N2)2+·C6H2N3O7−, consists of one picrate anion and one hydrogen-bonded dimer of a pyrazolium monocation. The H atom involved in the dimer N—H...N hydrogen bond is disordered over both symmetry-unique pyrazole molecules with occupancies of 0.52 (5) and 0.48 (5). In the crystal, the component ions are linked into chains along [100] by two different bifurcated N—H...(O,O) hydrogen bonds. In addition, weak C—H...O hydrogen bonds link inversion-related chains, forming columns along [100].

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26

Yang, Dapeng, Yonggang Yang, and Yufang Liu. "A theoretical study on the red- and blue-shift hydrogen bonds of cis-trans formic acid dimer in excited states." Open Chemistry 11, no. 2 (February 1, 2013): 171–79. http://dx.doi.org/10.2478/s11532-012-0143-x.

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AbstractThe excited states of cis-trans formic acid dimer and its monomers have been investigated by time-dependent density functional theory (TDDFT) method. The formation of intermolecular hydrogen bonds O1-H1...O2=C2 and C2-H2...O4=C1 induces bond length lengthening of the groups related to the hydrogen bond, while that of the C2-H2 group is shortened. It is demonstrated that the red-shift hydrogen bond O1-H1...O2=C2 and blue-shift hydrogen bond C2-H2...O4=C1 are both weakened when excited to the S1 state. Moreover, it is found that the groups related to the formation of red-shift hydrogen bond O1-H1...O2=C2 are both strengthened in the S1 state, while the groups related to the blue-shift hydrogen bond C2-H2...O4=C1 are both weakened. This will provide information for the photochemistry and photophysical study of red- and blue-shift hydrogen bond.

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27

Firme, Caio L. "Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach." Journal of Chemistry 2019 (January 16, 2019): 1–13. http://dx.doi.org/10.1155/2019/2365915.

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A few theoretical and experimental studies have been done so far about the properties and the conformational analysis of alkenes as monomers and dimers. Deeper insights into the conformational analysis of monomers and dimers of alkenes and the relation with boiling point are done in this work. In low-lying cis-butene, there is no repulsive interaction between methyl groups but there is an attractive hydrogen-hydrogen bonding. In monomers of 1-alkenes, the most stable conformer has bent-inward geometry which favors the π bond interaction with methyl/methylene hydrogen/carbon atoms. Conversely, each alkene’s molecule in the corresponding most stable alkene’s dimer has a straight, zig-zag geometry. Two straight, zig-zag alkene’s molecules in the corresponding most stable dimer have only one type of intermolecular interaction (hydrogen-hydrogen bonding). As a consequence, very good linear relationships between a physical property (such as boiling point) and theoretical parameters are obtained.

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28

Kang, Sung Kwon, Eung Man Choi, and Kyung-sun Son. "Crystal structure of (3,5-dimethyl-1H-pyrrol-2-yl)diphenylphosphine oxide." Acta Crystallographica Section E Crystallographic Communications 73, no. 8 (July 28, 2017): 1268–70. http://dx.doi.org/10.1107/s2056989017010994.

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The title compound, C18H18NOP, was obtained during a search for new P,N-containing ligands with the potential to generate precatalysts with chromium(III) for selective ethylene oligomerization. In the crystal, mutual pairs of N—H...O=P hydrogen bonds link two molecules into a dimer with individual molecules related by a twofold rotation axis. The P=O bond length of 1.4740 (15) Å is not elongated although the O atom is involved in hydrogen bonding. The crystal structure is further stabilized by van der Waals interactions between the dimers, linking the molecules into a three-dimensional network structure.

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29

Tiouabi, Mustapha, Raphaël Tabacchi, and Helen Stoeckli-Evans. "The crystal structure, Hirshfeld surface analysis and energy frameworks of 2-[2-(methoxycarbonyl)-3,6-bis(methoxymethoxy)phenyl]acetic acid." Acta Crystallographica Section E Crystallographic Communications 76, no. 7 (June 19, 2020): 1101–6. http://dx.doi.org/10.1107/s2056989020007987.

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In the title compound, C14H18O8, (I), the methoxycarbonyl [–C(=O)OCH3] and the acetic acid [–CH2C(=O)OH] groups are inclined to the benzene ring by 79.24 (11) and 76.71 (13)°, respectively, and are normal to each other with a dihedral angle of 90.00 (13)°. In the crystal, molecules are linked by a pair of O—H...O hydrogen bonds forming the familiar acetic acid inversion dimer. The dimers are linked by two C—H...O hydrogen bonds and an offset π–π interaction [intercentroid distance = 3.6405 (14) Å], forming layers lying parallel to the (10\overline{1}) plane. The layers are linked by a third C—H...O hydrogen bond and a C—H...π interaction to form a supramolecular framework.

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30

Wood, Peter A., Ross S. Forgan, David Henderson, Simon Parsons, Elna Pidcock, Peter A. Tasker, and John E. Warren. "Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93 GPa." Acta Crystallographica Section B Structural Science 62, no. 6 (November 14, 2006): 1099–111. http://dx.doi.org/10.1107/s0108768106031752.

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The effect of pressure on the crystal structure of salicylaldoxime has been investigated. The ambient-pressure phase (salicylaldoxime-I) consists of pairs of molecules interacting through oximic OH...O hydrogen bonds; taken with phenolic OH...N intramolecular hydrogen bonds, these dimers form a pseudo-macrocycle bounded by an R_4^4 \left({10} \right) motif. The dimers interact principally via π...π stacking contacts. Salicylaldoxime derivatives are used industrially as selective solvent extractants for copper; the selectivity reflects the compatibility of the metal ion with the pseudo-macrocycle cavity size. On increasing the pressure to 5.28 GPa the size of the cavity was found to decrease by an amount comparable to the difference in hole sizes in the structures of the Cu2+ salicylaldoximato complex and its Ni2+ equivalent. On increasing the pressure to 5.93 GPa a new polymorph, salicylaldoxime-II, was obtained in a single-crystal to single-crystal phase transition. PIXEL calculations show that the phase transition is driven in part by relief of intermolecular repulsions in the dimer-forming OH...O-bonded ring motif, and the ten-centre hydrogen-bonding ring motif of the phase I structure is replaced in phase II by a six-centre ring formed by oximic OH...N hydrogen bonds. The transition also relieves repulsions in the π...π stacking contacts. The intramolecular OH...N hydrogen bond of phase I is replaced in phase II by a intermolecular phenolic OH...O hydrogen bond, but the total interaction energy of the pairs of molecules connected by this new contact is very slightly repulsive because the electrostatic hydrogen-bond energy is cancelled by the repulsion term. The intra- to intermolecular hydrogen-bond conversion simply promotes efficient packing rather than contributing to the overall lattice energy.

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31

Racine, Stephen C., and Ernest R. Davidson. "Electron correlation contribution to the hydrogen bond in hydrogen fluoride dimer." Journal of Physical Chemistry 97, no. 24 (June 1993): 6367–72. http://dx.doi.org/10.1021/j100126a010.

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32

Tahir, Muhammad Nawaz, Muhammad Naeem Ahmed, Arshad Farooq Butt, and Hazoor Ahmad Shad. "Crystal structure of 4-(3-carboxypropanamido)-2-hydroxybenzoic acid monohydrate." Acta Crystallographica Section E Structure Reports Online 70, no. 12 (November 15, 2014): o1254—o1255. http://dx.doi.org/10.1107/s1600536814024581.

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In the title hydrate, C11H11NO6·H2O, the organic molecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.129 Å) and an intramolecular O—H...O hydrogen bond closes anS(6) ring. In the crystal, the benzoic acid group participates in an O—H...O hydrogen bond to the water molecule and accepts a similar bond from another water molecule. The other –CO2H group forms a carboxylic acid inversion dimer, thereby forming anR22(8) loop. These bonds, along with N—H...O and C—H...O interactions, generate a three-dimensional network.

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33

Kálmán, Alajos, László Fábián, Gyula Argay, Gábor Bernáth, and Zsuzsanna Gyarmati. "Predictable close-packing similarities between cis- and trans-2-hydroxy-1-cyclooctanecarboxylic acids and trans-2-hydroxy-1-cyclooctanecarboxamide." Acta Crystallographica Section B Structural Science 58, no. 5 (September 24, 2002): 855–63. http://dx.doi.org/10.1107/s0108768102009631.

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In order to extend the experimental data already available on the close packing of cyclopentanes substituted with vicinal COX (X = OH, NH2) and OH groups to the analogous cyclohexanes, cycloheptanes and cyclooctanes, (1R*,2S*)-cis-2-hydroxy-1-cyclooctanecarboxylic acid (8C), (1R*,2R*)-trans-2-hydroxy-1-cyclooctanecarboxylic acid (8T) and (1R*,2R*)-trans-2-hydroxy-1-cyclooctanecarboxamide (8T*) were subjected to X-ray crystal structure analysis. In 8T and 8T*, the hydrogen bonds form infinite ribbons of dimers joined by R ^{2}_{2}(12) rings with C i symmetry. Two types of dimer alternate along each ribbon. The dimers differ in the donor and acceptor roles of the functional groups. This pattern was previously deduced topologically among the possible forms of association for heterochiral dimers [Kálmán et al. (2002). Acta Cryst. B58, 494–501]. As they have the same pattern of hydrogen bonds, 8T and 8T* are isostructural. The additional donor (i.e. the second hydrogen of the NH2 group) present in 8T* links the adjacent ribbons so as to form smaller R^{2} _{2}(8) rings between them. The crystals of the cis stereoisomer 8C are built up from antiparallel hydrogen-bonded helices. The topology and symmetry of this structure are the same as for the close packing of (1R*,2R*,4S*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxamide [Kálmán et al. (2001). Acta Cryst. B57, 539–550]; only the hydrogen-bond donors and acceptors are interchanged, in the same way as in the two dimer types of 8T and 8T* ribbons. This analogy suggests that helices may originate as homochiral dimers with C 2 symmetry and polymerize into helices during crystal formation. The conformational characteristics of the heterochiral dimers observed in the title compounds and in closely related structures are discussed.

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34

Rivera, Augusto, Héctor Jairo Osorio, Juan Manuel Uribe, Jaime Ríos-Motta, and Michael Bolte. "Crystal structure of the 1,3,6,8-tetraazatricyclo[4.3.1.13,8]undecane (TATU)–4-nitrophenol (1/2) adduct: the role of anomeric effect in the formation of a second hydrogen-bond interaction." Acta Crystallographica Section E Crystallographic Communications 71, no. 11 (October 24, 2015): 1356–60. http://dx.doi.org/10.1107/s2056989015019659.

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In the title ternary co-crystalline adduct, C7H14N4·2C6H5NO3, molecules are linked by two intermolecular O—H...N hydrogen bonds, forming a tricomponent aggregates in the asymmetric unit. The hydrogen-bond formation to one of the N atoms is enough to induce structural stereoelectronic effects in the normal donor→acceptor direction. In the title adduct, the two independent nitrophenol molecules are essentially planar, with maximum deviations of 0.0157 (13) and 0.0039 (13) Å. The dihedral angles between the planes of the nitro group and the attached benzene rings are 4.04 (17) and 5.79 (17)°. In the crystal, aggregates are connected by C—H...O hydrogen bonds, forming a supramolecular dimer enclosing anR66(32) ring motif. Additional C—H...O intermolecular hydrogen-bonding interactions form a second supramolecular inversion dimer with anR22(10) motif. These units are linkedviaC—H...O and C—H...N hydrogen bonds, forming a three-dimensional network.

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35

Henley, Matthew J., Alayne L. Schroll, Victor G. Young, and George Barany. "Crystal structures of (N-methyl-N-phenylamino)(N-methyl-N-phenylcarbamoyl)sulfide and the corresponding disulfane." Acta Crystallographica Section E Crystallographic Communications 71, no. 11 (October 24, 2015): 1371–74. http://dx.doi.org/10.1107/s2056989015018289.

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The title compounds, (N-methyl-N-phenylamino)(N-methyl-N-phenylcarbamoyl)sulfide, C15H16N2OS, (I), and (N-methyl-N-phenylamino)(N-methyl-N-phenylcarbamoyl)disulfane, C15H16N2OS2, (II), are stable derivatives of (chlorocarbonyl)sulfenyl chloride and (chlorocarbonyl)disulfanyl chloride, respectively. The torsion angle about the S—S bond in (II) is −92.62 (6)°, which is close to the theoretical value of 90°. In the crystal of (II), non-classical intermolecular C—H...O hydrogen bonds form centrosymmetric cyclic dimers [graph setR22(10)], while inter-dimer C—H...S interactions generate chains extending along thebaxis.

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36

Wojnarska, Joanna, Katarzyna Ostrowska, Marlena Gryl, and Katarzyna Marta Stadnicka. "N-Tosyl-L-proline benzene hemisolvate: a rare example of a hydrogen-bonded carboxylic acid dimer with symmetrically disordered H atoms." Acta Crystallographica Section C Structural Chemistry 75, no. 9 (August 7, 2019): 1228–33. http://dx.doi.org/10.1107/s2053229619010829.

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The carboxylic acid group is an example of a functional group which possess a good hydrogen-bond donor (–OH) and acceptor (C=O). For this reason, carboxylic acids have a tendency to self-assembly by the formation of hydrogen bonds between the donor and acceptor sites. We present here the crystal structure of N-tosyl-L-proline (TPOH) benzene hemisolvate {systematic name: (2S)-1-[(4-methylbenzene)sulfonyl]pyrrolidine-2-carboxylic acid benzene hemisolvate}, C12H15NO4S·0.5C6H6, (I), in which a cyclic R 2 2(8) hydrogen-bonded carboxylic acid dimer with a strong O—(1 \over 2H)...(1 \over 2H)—O hydrogen bond is observed. The compound was characterized by single-crystal X-ray diffraction and NMR spectroscopy, and crystallizes in the space group I2 with half a benzene molecule and one TPOH molecule in the asymmetric unit. The H atom of the carboxyl OH group is disordered over a twofold axis. An analysis of the intermolecular interactions using the noncovalent interaction (NCI) index showed that the TPOH molecules form dimers due to the strong O—(1 \over 2H)...(1 \over 2H)—O hydrogen bond, while the packing of the benzene solvent molecules is governed by weak dispersive interactions. A search of the Cambridge Structural Database revealed that the disordered dimeric motif observed in (I) was found previously only in six crystal structures.

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37

Sørensen, Henning Osholm, and Sine Larsen. "Hydrogen bonding in enantiomeric versus racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid." Acta Crystallographica Section B Structural Science 59, no. 1 (January 28, 2003): 132–40. http://dx.doi.org/10.1107/s0108768102022085.

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The structural and thermodynamic backgrounds for the crystallization behaviour of racemates have been investigated using 2-phenoxypropionic acid (PPA) as an example. The racemate of PPA behaves normally and forms a racemic compound that has a higher melting point and is denser than the enantiomer. Low-temperature crystal structures of the pure enantiomer, the enantiomer cocrystallized with n-alkanes and the racemic acid showed that hydrogen-bonded dimers that form over crystallographic symmetry elements exist in all but the structure of the pure enantiomer. A database search for optically pure chiral mono-carboxylic acids revealed that the hydrogen-bonded cyclic dimer is the most prevalent hydrogen-bond motif in chiral mono-carboxylic acids. The conformation of PPA depends on the hydrogen-bond motif; the antiplanar conformation relative to the ether group is associated with a catemer hydrogen-bonding motif, whereas the more abundant synplanar conformation is found in crystals that contain cyclic dimers. Other intermolecular interactions that involve the substituent of the carboxylic group were identified in the crystals that contain the cyclic dimer. This result shows how important the nature of the substituent is for the crystal packing. The differences in crystal packing have been related to differences in melting enthalpy and entropy between the racemic and enantiomeric acids. In a comparison with the equivalent 2-(4-chlorophenoxy)-propionic acids, the differences between the crystal structures of the chloro and the unsubstituted acid have been identified and related to thermodynamic data.

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38

Verma, Kanupriya, and K. S. Viswanathan. "The borazine dimer: the case of a dihydrogen bond competing with a classical hydrogen bond." Physical Chemistry Chemical Physics 19, no. 29 (2017): 19067–74. http://dx.doi.org/10.1039/c7cp04056c.

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39

Boczar, Marek, Łukasz Boda, and Marek J. Wójcik. "Theoretical Modeling of the N-H and N-D Stretching Bands of Hydrogen-Bonded 1-Methylthymine Crystal and Its Deuterated Form." Computing Letters 2, no. 4 (March 6, 2006): 205–19. http://dx.doi.org/10.1163/157404006779194141.

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Theoretical model for vibrational interactions in the hydrogen bonds in molecular crystals with four molecules forming two centrosymmetric dimers in the unit cell is presented. The model takes into account anharmonic-type couplings between the high-frequency N-H(D) and the low-frequency N•••O stretching vibrations in each hydrogen bond, resonance interactions (Davydov coupling) between equivalent hydrogen bonds in each dimer, resonance interdimer interactions within an unit cell and Fermi resonance between the N-H(D) stretching fundamental and the first overtone of the N-H(D) in-plane bending vibrations. The vibrational Hamiltonian, selection rules, and expressions for the integral properties of an absorption spectrum are derived. The model is used for theoretical simulation of the νs stretching bands of 1-methylthymine and its ND derivative at 300 K. The effect of deuteration is successfully reproduced by our model.

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40

KATIRCIOĞlu, ŞENAY, and ŞAKIR ERKOÇ. "DECOMPOSITION OF SiH4 ON THE SA TYPE STEPPED Si(100) SURFACE." Surface Review and Letters 09, no. 03n04 (June 2002): 1401–7. http://dx.doi.org/10.1142/s0218625x02003901.

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The density functional theory method is used to explore the mechanism of dissociative adsorption of silane (SiH4) on the SA type stepped Si(100) surface. Two reaction paths are described that produce silyl (SiH3) and hydrogen atom fragments adsorbed on the dimer bonds present on each terrace. It has been found that the initial stage of the dissociation of SiH4 on the SA type stepped Si(100) surface shows similarity to the dissociation of SiH4 on the flat Si(100) surface; SiH3 and hydrogen fragments bond to the Si dimer atoms by following the first reaction path.

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41

Taouss, Christina, and Peter G. Jones. "Structure of the adducts methylthiourea: 1,4-dioxane (2:1) and 1,1-dimethylthiourea: morpholine (1:1)." Zeitschrift für Naturforschung B 71, no. 8 (August 1, 2016): 905–7. http://dx.doi.org/10.1515/znb-2016-0072.

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AbstractThe adducts methylthiourea:1,4-dioxane (2:1) (1) and 1,1-dimethylthiourea:morpholine (1:1) (2) were prepared and their crystal structures determined. In 1, hydrogen bonding involving the methylthiourea molecules leads to the formation of ${\rm{R}}_2^2(8)$ rings and thence to molecular ribbons parallel to [110]. The dioxane molecules accept hydrogen bonds from the remaining NH groups, and their inversion symmetry means that they connect adjacent methylthiourea ribbons, forming a layer structure parallel to (11̅1). In the packing of 2, dimethylthiourea dimers cannot link to each other because of the blocking effect of their methyl groups, but instead are linked indirectly via morpholine molecules, the NH groups of which are simultaneously hydrogen bond acceptors from the remaining NH function of dimethylthiourea and donors towards the sulfur atom of a neighbouring dimer. The overall effect is to form broad ribbons parallel to the a axis, with the morpholine molecules occupying the peripheral positions. The morpholine oxygen atom of 2 is not involved in classical hydrogen bonds.

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42

Oishi, Takeshi, Daichi Yasushima, Kihiro Yuasa, Takaaki Sato, and Noritaka Chida. "Crystal structure of (+)-methyl (E)-3-[(2S,4S,5R)-2-amino-5-hydroxymethyl-2-trichloromethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate." Acta Crystallographica Section E Crystallographic Communications 72, no. 3 (February 17, 2016): 343–46. http://dx.doi.org/10.1107/s2056989016002474.

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In the title compound, C10H14Cl3NO5, the five-membered dioxolane ring adopts an envelope conformation. The C atom at the flap, which is bonded to the hydroxymethyl substituent, deviates from the mean plane of other ring atoms by 0.357 (5) Å. There are two intramolecular hydrogen bonds (O—H...N and N—H...O) between the hydroxy and amino groups, so that O- and N-bound H atoms involved in these hydrogen bonds are each disordered with equal occupancies of 0.50. The methyl 2-methylprop-2-enoate substituent also shows a disordered structure over two sets of sites with refined occupancies of 0.482 (5) and 0.518 (5). In the crystal, molecules are connected into a dimer by an O—H...O hydrogen bond. The dimers are further linked by N—H...O, C—H...N and C—H...O interactions, extending a sheet structure parallel to (\overline{1}01).

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43

Fairuz, Zainal Abidin, Zaharah Aiyub, Zanariah Abdullah, and Seik Weng Ng. "2-(3-Chloroanilino)pyridine." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (May 29, 2009): o1449. http://dx.doi.org/10.1107/s1600536809019941.

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In the title compound, C11H9ClN, the dihedral angle between the aromatic ring planes is 44.2 (1)° and the bridging C—N—C bond angle is 127.60 (19)°. The amino N—H grouping makes a hydrogen bond to the pyridyl N atom of an adjacent molecule across a center of inversion, generating a hydrogen-bonded dimer.

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44

Chandra, S. S. Mahesh, N. Srikantamurthy, K. B. Umesha, K. Palani, and M. Mahendra. "5-Methyl-1,3-diphenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-4-carboxamide." Acta Crystallographica Section E Structure Reports Online 69, no. 12 (November 6, 2013): o1736. http://dx.doi.org/10.1107/s1600536813028766.

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The asymmetric unit of the title compound C25H19N5OS, contains two molecules,AandB. In moleculeA, the dihedral angles between the pyrazole ring and the C-bound phenyl group, the N-bound phenyl group and the thiadiazole ring are 32.30 (14), 52.25 (14) and 34.94 (12)°, respectively. The corresponding angles in moleculeBare 33.32 (14), 50.67 (15), and 70.30 (12)°, respectively. In the crystal, theAandBmolecules are linked by pairs of N—H...N hydrogen bonds, generatingR22(8) loops. This dimer linkage is reinforced by two C—H...O hydrogen bonds and one C—H...N hydrogen bond.

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45

Chermahini, Alireza Najafi, Mohsen Mahdavian, and Abbas Teimouri. "Theoretical Studies of Hydrogen Bond Interactions in Fluoroacetic Acid Dimer." Bulletin of the Korean Chemical Society 31, no. 4 (April 20, 2010): 941–48. http://dx.doi.org/10.5012/bkcs.2010.31.04.941.

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46

Pérez, Cristóbal, Amanda L. Steber, Berhane Temelso, Zbigniew Kisiel, and Melanie Schnell. "Water Triggers Hydrogen‐Bond‐Network Reshaping in the Glycoaldehyde Dimer." Angewandte Chemie International Edition 59, no. 22 (March 20, 2020): 8401–5. http://dx.doi.org/10.1002/anie.201914888.

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47

Ghanty, Tapan K., Viktor N. Staroverov, Patrick R. Koren, and Ernest R. Davidson. "Is the Hydrogen Bond in Water Dimer and Ice Covalent?" Journal of the American Chemical Society 122, no. 6 (February 2000): 1210–14. http://dx.doi.org/10.1021/ja9937019.

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48

Pérez, Cristóbal, Amanda L. Steber, Berhane Temelso, Zbigniew Kisiel, and Melanie Schnell. "Water Triggers Hydrogen‐Bond‐Network Reshaping in the Glycoaldehyde Dimer." Angewandte Chemie 132, no. 22 (March 20, 2020): 8479–83. http://dx.doi.org/10.1002/ange.201914888.

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49

Asturiol, David, Miquel Duran, Pedro Salvador, and Miquel Torrent-Sucarrat. "BSSE-free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer." International Journal of Quantum Chemistry 106, no. 14 (2006): 2910–19. http://dx.doi.org/10.1002/qua.21116.

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50

Loughzail, Mohamed, Abdesselam Baouid, José A. Fernandes, Mohamed Driss, and El Hassane Soumhi. "(E)-3-[(Dimethylamino)methylidene]-4-phenyl-1H-1,5-benzodiazepin-2(3H)-one." Acta Crystallographica Section E Structure Reports Online 70, no. 2 (January 11, 2014): o126. http://dx.doi.org/10.1107/s1600536813034739.

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The asymmetric unit of the title compound, C18H17N3O, consists of two independent molecules, each having anEconformation with respect to the C=C bond between the benzodiazepinone and dimethylamine groups. In the crystal, the two independent molecules are linked into a dimer by a pair of N—H...O hydrogen bonds.

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