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Journal articles on the topic 'Inter-and Intra-H-Bond'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Esrafili, Mehdi D. "Intra- and inter-molecular interactions in salicylic acid — Theoretical calculations of 17O and 1H chemical shielding tensors and QTAIM analysis." Canadian Journal of Chemistry 89, no. 11 (2011): 1410–18. http://dx.doi.org/10.1139/v11-105.

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A density functional theory (DFT) study was performed to examine intra- and inter-molecular hydrogen bond (HB) properties in crystalline salicylic acid (SA). BLYP, B3LYP, and M06 functionals with 6–311++G** basis set were employed to calculate NMR chemical shielding isotropy (σiso) and anisotropy (Δσ) at the sites of the 17O and 1H nuclei of SA. From this study, it appears that the intra- and inter-molecular O–H···O as well as C–H···O HBs around the SA molecule in the crystal lattice have a major influence on the chemical shielding tensors and more specifically on the carbonyl 17O isotropy val

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Tojiboev, Akmaljon, Sherzod Zhurakulov, Ulli Englert, et al. "Hirshfeld Surface Analysis and Energy Framework for Crystals of Quinazoline Methylidene Bridged Compounds." Proceedings 62, no. 1 (2020): 1. http://dx.doi.org/10.3390/proceedings2020062001.

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The crystal structures of 4-(3,4-dimethoxyphenylethylamino)-methylidene-2,3,4,10-tetrahydro-1H-pyrido[2,1-b]-quinazolin-10-one (1) and 4-(3,4-methylene-dioxyphenylethylamino)-methylidene-2,3,4,10-tetrahydro-1H-pyrido[2,1-b]-quina-zolin-10-one hydrochloride (2) were studied by single crystal X-ray diffraction. Their molecular and crystal structures are described in the context of intra- and inter-molecular interactions and of stereoisomerism. The crystallographic study established mixed E, Z configuration about the C4=C12 bond for (1) and E configuration about the C4=C12 bond for (2). For molec

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3

Endo, K. Fuse M. Kato N. "Interactions b/w Collagen and Polylactic-Acid Molecular Models Due to DFT Calculations." J Biomed Res Environ Sci 3, no. 5 (2022): 537–46. https://doi.org/10.37871/jbres1476.

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Collagen and Polylactic Acid (PLA) as biomaterials in the tissue engineering have been investigated for the structure and function in considerably large progress. From a viewpoint of its electronic structures in the subnano-meter range, we investigate the bonding nature for five models of the type I collagen, PLA models and the bimolecular interaction between the models by using Density Functional Theory (DFT) calculations with Frontier MO theory. In order to confirm the accuracy of the models, we compare the simulated IR and C1s X-ray photoelectron spectra with experimental results. Especiall

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Goldsztejn, Gildas, Venkateswara Rao Mundlapati, Valérie Brenner, Eric Gloaguen, and Michel Mons. "Selenium in Proteins: Conformational Changes Induced by Se Substitution on Methionine, as Studied in Isolated Model Peptides by Optical Spectroscopy and Quantum Chemistry." Molecules 27, no. 10 (2022): 3163. http://dx.doi.org/10.3390/molecules27103163.

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The side-chain of methionine residues is long enough to establish NH⋯S H-bonds with neighboring carbonyl groups of the backbone, giving rise to so-called intra-residue 6δ and inter-residue 7δ H-bonds. The aim of the present article is to document how the substitution of sulfur with a selenium atom affects the H-bonding of the Met system. This was investigated both experimentally and theoretically by conformation-resolved optical spectroscopy, following an isolated molecule approach. The present work emphasizes the similarities of the Met and Sem residues in terms of conformational structures,

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P., C. SRIVASTAVA, SINGH P., TANGRI M., SINHA A., and BAJPAI S. "Cleavage Reactions of some Phenyltin Compounds with Iodine Halides, -Pseudohalides and -Carboxylates." Journal of Indian Chemical Society Vol. 74, Jun 1997 (1997): 443–45. https://doi.org/10.5281/zenodo.5880391.

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Chemistry Department, Lucknow University, Lucknow-226 007 <em>Manuscript received 14 December 1994, revised 19 September 1995, accepted 4 March 1996</em> Cleavage reactions of iodinehalides, -pseudohalides IX (X = CI, Br, NCO, NCS, N<sub>3</sub> and CN) with Ph<sub>3</sub>SnCp yield triphenyltinlutlides, -pseudohalides (Ph<sub>3</sub>SnX) indicating cleavage of Cp-Sn bond in preference to Ph-Sn bond, and cleavage reactions of iodine carboxylates IX' (X' = CH<sub>3</sub>OCO, C<sub>5</sub>H<sub>5</sub>OCO, C<sub>5</sub>H<sub>5</sub>CH<sub>2</sub>OCO, o-NH<sub>2</sub>C<sub>6</sub>H<sub>4<

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6

WANG, ZHI-XIANG, and YONG DUAN. "DIRECT INTERACTION ENERGY: A COMPUTATIONAL QUANTITY FOR PARAMETERIZATION OF CONDENSED-PHASE FORCE FIELDS AND ITS APPLICATION TO HYDROGEN BONDING." Journal of Theoretical and Computational Chemistry 04, spec01 (2005): 689–705. http://dx.doi.org/10.1142/s0219633605001726.

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Using N-Methylacetamide (NMA) dimer and NMA–water as model complexes, the solvent effect on the protein inter- N – H ⋯ O =C and intra- N – H ⋯ OH 2, and C = O ⋯ H 2 O hydrogen bonding have been studied by the polarizable continuum model (PCM) ab initio calculations in the four media (vacuum, ether, nitromethane and water). In contrast to the empirical approaches, we suggested using the direction interaction energies (DE) to consider the solvent polarization, which can be derived from PCM ab initio calculations. The DEs of the model compounds in solvents are larger than their in vacuo binding e

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7

Smith, Graham, and Daniel E. Lynch. "Crystal structures of the co-crystalline adduct 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine–4-nitrobenzoic acid (1/1) and the salt 2-amino-5-(4-bromophenyl)-1,3,4-thiadiazol-3-ium 2-carboxy-4,6-dinitrophenolate." Acta Crystallographica Section E Structure Reports Online 70, no. 11 (2014): 294–97. http://dx.doi.org/10.1107/s1600536814021138.

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The structures of the 1:1 co-crystalline adduct C8H6BrN3S·C7H5NO4, (I), and the salt C8H7BrN3S+·C7H3N2O7−, (II), obtained from the interaction of 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine with 4-nitrobenzoic acid and 3,5-dinitrosalicylic acid, respectively, have been determined. The primary inter-species association in both (I) and (II) is through duplexR22(8) (N—H...O/O—H...O) or (N—H...O/N—H...O) hydrogen bonds, respectively, giving heterodimers. In (II), these are close to planar [the dihedral angles between the thiadiazole ring and the two phenyl rings are 2.1 (3) (intra) and 9.8 (2)° (in

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Liu, Dayi, Jean-Xavier Bardaud, Zeynab Imani та ін. "Length-Dependent Transition from Extended to Folded Shapes in Short Oligomers of an Azetidine-Based α-Amino Acid: The Critical Role of NH···N H-Bonds". Molecules 28, № 13 (2023): 5048. http://dx.doi.org/10.3390/molecules28135048.

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Hydrogen bonds (H-bonds) are ubiquitous in peptides and proteins and are central to the stabilization of their structures. Inter-residue H-bonds between non-adjacent backbone amide NH and C=O motifs lead to the well-known secondary structures of helices, turns and sheets, but it is recognized that other H-bonding modes may be significant, including the weak intra-residue H-bond (called a C5 H-bond) that implicates the NH and C=O motifs of the same amino acid residue. Peptide model compounds that adopt stable C5 H-bonds are not readily available and the so-called 2.05-helix, formed by successiv

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9

Smith, Graham, and Daniel E. Lynch. "Crystal structures of two erbium(III) complexes with 4-aminobenzoic acid and 4-chloro-3-nitrobenzoic acid." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (2015): 1457–61. http://dx.doi.org/10.1107/s2056989015020319.

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The crystal structures of two erbium(III) complexes with 4-aminobenzoic acid (4-ABAH), namely bis(μ2-4-aminobenzoato-κ2O:O′)bis[bis(4-aminobenzoato-κ2O,O′)diaquaerbium(III)] dihydrate, [Er2(C7H6NO2)6(H2O)4]·2H2O, (I), and 4-chloro-3-nitrobenzoic acid (CLNBAH), namely poly[hexakis(μ2-4-chloro-3-nitrobenzoato-κ2O:O′)bis(dimethyl sulfoxide-κO)dierbium(III)], [Er2(C7H3ClNO4)6(C2H6OS)2]n, (II), have been determined. In the structure of solvatomorphic compound (I), the symmetry-related irregular ErO8coordination polyhedra in the discrete centrosymmetric dinuclear complex comprise two monodentate wat

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10

Tao, Yaping, Ligang Han, Andong Sun, et al. "Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate." Crystals 10, no. 1 (2020): 19. http://dx.doi.org/10.3390/cryst10010019.

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Methyl-3-aminothiophene-2-carboxylate (matc) is a key intermediate in organic synthesis, medicine, dyes, and pesticides. Single crystal X-ray diffraction analysis reveals that matc crystallizes in the monoclinic crystal system P21/c space group. Three matc molecules in the symmetric unit are crystallographically different and further linked through the N–H⋯O and N–H⋯N hydrogen bond interactions along with weak C–H⋯S and C–H⋯Cg interactions, which is verified by the three-dimensional Hirshfeld surface, two-dimensional fingerprint plot, and reduced density gradient (RDG) analysis. The interactio

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11

PU, SHANG-ZHI, WEN-HUA ZHANG, and BI SHI. "EFFECT OF pH ON STRUCTURE AND STABILITY OF COLLAGEN-LIKE PEPTIDE: INSIGHT FROM MOLECULAR DYNAMICS SIMULATION." Journal of Theoretical and Computational Chemistry 10, no. 02 (2011): 245–59. http://dx.doi.org/10.1142/s0219633611006396.

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Molecular dynamics simulations were carried out to investigate the effect of pH on structure and stability of collagen-like peptide. All simulations were performed using the consistent valence force field (CVFF) molecular mechanical force field and isothermal-isobaric ensemble (NPT). The initial geometries of the collagen-like peptide were from an X-ray crystallographic structure. Some analyses from the molecular dynamics trajectories have been completed. The results show that the diameter of collagen-like peptide increases and the volume swells obviously in basic environment; however, the siz

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12

Bakshi, Pradip K., Margaret A. James, T. Stanley Cameron, and Osvald Knop. "Polyhalide anions in crystals. Part 1. Triiodides of the Me4N+, Me4P+, quinuclidinium, 1-azoniapropellane, and 1,4-diazoniabicyclo[2.2.2]octane (DabcoH22+) cations, and 1,10-phenanthrolinium(1+) tribromide." Canadian Journal of Chemistry 74, no. 4 (1996): 559–73. http://dx.doi.org/10.1139/v96-060.

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Crystal-structure determinations are reported for Me4NI3 (4MI3, Pnnm, a = 10.107(2), b = 14.141(2), c = 8.252(5) Å, Z = 2), quinuclidinium I3 (QI3, Pnnm, a = 10.290(2), b = 14.011(2), c = 8.813(2) Å,Z = 2), Me4PI3 (4MPI3,P42/m, a = 15.098(4), c = 13.770(4) Å, Z = 10), 1-azoniapropellane I3(API3, P21/c, a = 15.131(7), b = 28.453(6), c = 22.848(8) Å, β = 108.53(3)°, Z = 24), 1,4-diazoniabicyclo[2.2.2]octane (I3)2 (Da2I3, P21/m, a = 9.671(6), b = 8.127(2), c = 11.144(3) Å, β = 96.60(3)°, Z = 2), and 1,10-phenanthrolinium(1+) Br3 (phenBr3, [Formula: see text] a = 8.370(2), b = 10.410(4), c = 8.171

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13

Amarasekara, Ananda S., Dominique T. Sterling-Wells, Carlos Ordonez, Marie-Josiane Ohoueu та Marina S. Fonari. "Crystal structure of a polymeric calcium levulinate dihydrate:catena-poly[[diaquacalcium]-bis(μ2-4-oxobutanoato)]". Acta Crystallographica Section E Crystallographic Communications 71, № 5 (2015): 494–97. http://dx.doi.org/10.1107/s2056989015006696.

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In the title calcium levulinate complex, [Ca(C5H7O3)2(H2O)2]n, the Ca2+ion lies on a twofold rotation axis and is octacoordinated by two aqua ligands and six O atoms from four symmetry-related carboxylate ligands, giving a distorted square-antiprismatic coordination stereochemistry [Ca—O bond-length range = 2.355 (1)–2.599 (1) Å]. The levulinate ligands act both in a bidentate carboxylO,O′-chelate mode and in a bridging mode through one carboxyl O atom with an inversion-related Ca2+atom, giving a Ca...Ca separation of 4.0326 (7) Å. A coordination polymeric chain structure is generated, extendi

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14

Shaikh, Irfan, Aliasgar Vohra, Ranjitsinh Devkar, and Rajendrasinh Jadeja. "Synthesis, characterization, structural features and cytotoxicity of innovative zinc(II) complex derived from ONS-donor thio-Schiff base of acyl pyrazolone." European Journal of Chemistry 10, no. 2 (2019): 131–38. http://dx.doi.org/10.5155/eurjchem.10.2.131-138.1858.

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Novel acyl pyrazolone and thio-Schiff base of acyl pyrazolone ligand HL (2-((4-chlorophenyl)(1-(3-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)methylene) hydrazine-1-carbothioamide) has been synthesised and characterized by FT-IR and 1H NMR techniques. This unusual coordinated complex [Zn(L)(CH3C00)(H2O)]CH3CH2OH has been synthesized and characterized by FT-IR, thermogravimetric analysis (TGA), UV-Vis spectroscopy and single crystal X-ray diffraction. 1H NMR confirms the structure of the thio-Schiff base used in the study. The structural data reveal that mononuclear Zn(II)complex h

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15

Kalaiarasi, Chinnasamy, Christy George, Rajesh G. Gonnade, Venkatesha R. Hathwar, and Kumaradhas Poomani. "Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 6 (2019): 942–53. http://dx.doi.org/10.1107/s2052520619011272.

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Metronidazole is a radiosensitizer; it crystallizes in the monoclinic system with space group P21/c. The crystal structure of metronidazole has been determined from high-resolution X-ray diffraction measurements at 90 K with a resolution of (sin θ/λ)max = 1.12 Å−1. To understand the charge-density distribution and the electrostatic properties of metronidazole, a multipole model refinement was carried out using the Hansen–Coppens multipole formalism. The topological analysis of the electron density of metronidazole was performed using Bader's quantum theory of atoms in molecules to determine th

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TIAN, GUOCAI, and JIAN LI. "MOLECULAR DYNAMICS SIMULATION ON THE STRUCTURE AND DYNAMICS OF WATER IN THE 1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE/WATER MIXTURE." Journal of Theoretical and Computational Chemistry 09, no. 03 (2010): 573–84. http://dx.doi.org/10.1142/s021963361000589x.

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The micro-structure, and IR spectrum of water molecules in 1-butyl-3-methylimi- dazolium tetrafluoroborate( [Bmim]BF4 )/water mixture with different concentrations (x1 = 25.0%, 50.0%, 75.0%, and 90.0%) were studied with molecular dynamics simulation at room temperature. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in pure water. With the increase of the molar fraction of water in the mixture, the rotation bands and the bending bands of water display red shift from 566.2 to 651.4 cm-1 and from 1638.4 to 1683.2 cm-1 respect

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Banks, Simon R., Chris Sammon, Colin D. Melia, and Peter Timmins. "Monitoring the Thermal Gelation of Cellulose Ethers in situ Using Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy." Applied Spectroscopy 59, no. 4 (2005): 452–59. http://dx.doi.org/10.1366/0003702053641496.

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In this work attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy was used to probe the thermal gelation behavior of aqueous solutions of hydroxypropyl methylcellulose (HPMC), specifically thermal gelation and accompanying precipitation. Cloud point measurements are usually evaluated through turbidity in dilute solutions but the method cannot readily be applied to more concentrated or highly viscous solutions. From the ATR-FTIR data, intensity changes of the v(CO) band marked the onset of gelation and information about the temperature of gelation and the effect of the

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Fuchs, Monica, Thomas Zevaco, Eckhard Dinjus та Olaf Walter. "catena-Poly[[aquazinc(II)]-μ-N,N′-bis(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzene-1,2-diaminido]". Acta Crystallographica Section E Structure Reports Online 70, № 5 (2014): m187—m188. http://dx.doi.org/10.1107/s1600536814008381.

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The slightly yellow-coloured title complex, [Zn(C18H16N4O4)(H2O)]n, crystallizes with one molecule in the asymmetric unit. The structure clearly shows themer-η4O,O,N,N-binding mode of theN,N′-bis-(2-cyano-ethylpropenoyl)-1,2-diamidobenzene ligand stabilizing the Zn centre of a distorted octahedral environment. The fifth coordination site in one apical position is held by a coordinating solvent water molecule whereas the complete octahedral coordination sphere is completed by coordination of one N atom from a CN group of a neighbouring molecule, leading to the final polymeric structure consisti

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Henschel, Dagmar, Oliver Moers, Ilona Lange, Armand Blaschette, and Peter G. Jones. "Polysulfonylamine, CLV [1]. Starke und schwache Wasserstoffbrücken in den Kristallstrukturen von 2,2΄-Bipyridinium-, 1,10-Phenanthrolinium- und 1,8-Bis(dimethylamino)naphthalinium-dimesylamid / Polysulfonylamines, CLV [1]. Strong and Weak Hydrogen Bonding in the Crystal Structures of 2,2΄-Bipyridinium, 1,10-Phenanthrolinium and 1,8-Bis(dimethylamino)naphthalinium Dimesylamide." Zeitschrift für Naturforschung B 57, no. 7 (2002): 777–90. http://dx.doi.org/10.1515/znb-2002-0710.

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As a sequel to prior reports on strong and weak hydrogen bonding in onium di(methanesulfonyl) amide crystals, low-temperature X-ray structures are described for three salts of general formula BH+(MeSO2)2N-, where BH+ is 2,2΄-bipyridinium (1; monoclinic, space group P21/n, Z΄ = 1), 1,10-phenanthrolinium (2; monoclinic, P21/c, Z΄ = 2), or 1,8-bis(dimethylamino) naphthalinium (3; orthorhombic, P212121, Z΄ = 1). Monoprotonation of the organic bases by (MeSO2)2NH results in the formation of an intra-cation N-H···N hydrogen bond, which is asymmetric in 1 and 2, but approximately symmetric in the pro

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Gao, Yi, Xuesong Yao, Qinggeng Jiang, Jianhe Liao, Yongping Chen, and Rentong Yu. "Synthesis of PNIPAAm-g-P4VP Microgel as Draw Agent in Forward Osmosis by RAFT Polymerization and Reverse Suspension Polymerization to Improve Water Flux." Molecules 27, no. 10 (2022): 3214. http://dx.doi.org/10.3390/molecules27103214.

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Microgels have unique and versatile properties allowing their use in forward osmosis areas as a draw agent. In this contribution, poly(4-vinylpyridine) (P4VP) was synthesized via RAFT polymerization and then grafted to a poly(N-Isopropylacrylamide) (PNIPAAm) crosslinking network by reverse suspension polymerization. P4VP was successfully obtained by the quasiliving polymerization with the result of nuclear magnetic resonance and gel permeation chromatography characterization. The particle size and particle size distribution of the PNIPAAm-g-P4VP microgels containing 0, 5, 10, 15 and 20 wt% P4V

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Chunfa, Liao, Xu Zhenxin, Zou Jianbai, and Jiang Pinguoo. "Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method." Revista de Chimie 71, no. 6 (2020): 178–93. http://dx.doi.org/10.37358/rc.20.6.8182.

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Based on the density functional theory, this paper presents the calculated cellular electronic properties of BiCl3, BiOCl and Bi3O4Cl, including unit cell energy, band structure, total density of states, partial density of states, Mulliken population, overlapping population, etc. Combined with the thermodynamic analysis of Bi3+ hydrolysis process in chlorine salt system, the conversion mechanism of oxychloride bond in BiCl3 to form BiOCl and Bi3O4Cl by hydrolysis, ethanololysis and ethylene glycol alcohololysis was obtained by infrared spectroscopy. The results indicate that the energy of Bi3O

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Smith, Graham, and Daniel E. Lynch. "Molecular cocrystals of 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine: hydrogen bonding in the structures of the 1:1 adduct with 2-(naphthalen-2-yloxy)acetic acid and the salt with 3,5-dinitrobenzoic acid." Acta Crystallographica Section C Crystal Structure Communications 69, no. 9 (2013): 1034–38. http://dx.doi.org/10.1107/s0108270113019665.

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The crystal structures of the anhydrous products from the interaction of 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine with 2-(naphthalen-2-yloxy)acetic acid,viz.the 1:1 adduct C8H6BrN3S·C12H10O3, (I), and with 3,5-dinitrobenzoic acid,viz.the salt 2-amino-5-(4-bromophenyl)-1,2,4-thiadiazol-3-ium 3,5-dinitrobenzoate, C8H7BrN3S+·C7H3N2O6−, (II), have been determined. In adduct (I), a heterodimer is formed through a cyclic hydrogen-bonding motif [graph setR22(8)], involving carboxylic acid–heteroatom O—H...N and amine–carboxylic acid N—H...O interactions. The heterodimers are essentially planar, wit

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Gbenebor, O.P., E.F. Ochulor, A.A. Shogunwa, and S.O. Adeosun. "Evaluation Studies of Hydrogen Bond, Crystallinity and Water Propensity of Acid Treated Bambusa vulgaris Cellulose Particles." Nigerian Research Journal of Engineering and Environmental Sciences 7, no. 1 (2022): 266–72. https://doi.org/10.5281/zenodo.6725623.

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<em>Cellulose, the most abundant natural polymer on earth has found its use in different applications. Studies have demonstrated cellulose response to acid and alkali solutions in terms of reduction in polymerization degree, crystallinity and morphological changes. This research focuses on inter and intra hydrogen bonding, crystallinity and water retention strength of cellulose particles exposed to acids.    Bamboo particles obtained from bamboo plant was treated with 1 M NaOH for 1 hr. The residue (cellulose) was washed to neutral pH and oven dried at 70 <sup>o</sup>C for 4 hrs

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Biswas, Sharmita, and V. Pedireddi. "Molecular complexes of cyclohexanehexacarboxylic acid with aza-donors." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C536. http://dx.doi.org/10.1107/s2053273314094637.

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Hydrogen bond mediated molecular complexes of cyclohexane-1,2,3,4,5,6-hexacarboxylic acid (1) with aza-donors distinguished by positional isomerism like 4,4'-bipyridine (a), 2,2'-bipyridine (b), trans-1,2-bis(4-pyridyl)ethylene (c), trans-1,2-bis(2-pyridyl)ethylene (d), 4,7-phenanthroline (e) and 1,10-phenanthroline (f) have been prepared either from a solvent mixture of methanol-water or from DMSO by solvent evaporation method. All the complexes crystallized as hydrates with different molecular ratios of 1, aza-donor and water. Detailed structural analyses of these molecular complexes have be

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Mapp, Lucy, Mateusz Pitak, Simon Coles, and Srinivasulu Aitipamula. "Charge density studies on 1:1 co-crystals of ethenzamide and saccharin." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C964. http://dx.doi.org/10.1107/s2053273314090354.

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The study of multi-component crystals, as well as the phenomenon of polymorphism, both have relevance to crystal engineering. Obtaining a specific polymorph is crucial as different polymorphs usually exhibit different physical and chemical properties and often the origin of this behaviour is unknown. This is especially important in the pharmaceutical industry. Herein, we present results of comparative studies of an analgesic drug, ethenzamide and its co-crystals with saccharin. The co-crystalisation of ethenzamide (2-ethoxybenzamide, EA) with saccharin (1,1-dioxo-,1,2-benzothiazol-3-one, SAC)

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Sivý, Július, Dušan Bortňák, Daniel Végh, and Erik Rakovský. "Two novel potent perfluorophenylhydrazone derivatives, 1-((4-bromothiophen-2-yl)methylene)-2-(perfluorophenyl) hydrazine, and 1-((4-bromo-5-methylthiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine as multi-target compounds to combat Alzheimer disease and their crystal, molecular, and electronic properties." Acta Chimica Slovaca 16, no. 1 (2023): 81–91. http://dx.doi.org/10.2478/acs-2023-0008.

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Abstract Two potent novel perfluorophenylhydrazone derivatives are presented as multi-target compounds to combat Alzheimer disease C11H4BrF5N2S, 1-((4-bromothiophen-2-yl)methylene)-2-(perfluorophenyl) hydrazine, (I) and C12H6BrF5N2S, 1-((4-bromo-5-methylthiophen-2-yl)methylene)-2-(perfluorophenyl) hydrazine, (II), which can potentially be improved by further design. Their multi-target structures and features have been combined as potential AD therapeutics. Crystals (I), and (II), are molecules with two rings and a hydrazone part as a centre of the molecule. The compounds have been synthesised

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Pilar Brandi-Blanco, María, Josefa María González-Pérez, Duane Choquesillo-Lazarte, Rosa Carballo, Alfonso Castiñeiras, and Juan Niclós-Gutiérrez. "Two intra-molecular inter-ligand C(aromatic)–H⋯O(carboxyl) interactions reinforce the formation of a single Cu(II)–N4(pza) bond in the molecular recognition between pyrazine-2-carboxamide (pza) and the (iminodiacetato)copper(II) chelate. Synthesis, molecular and crystal structure and properties of [Cu(IDA)(pza)(H 2 O)]·H 2 O." Inorganic Chemistry Communications 6, no. 3 (2003): 270–73. http://dx.doi.org/10.1016/s1387-7003(02)00744-x.

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Saywell, Alex. "On-Surface Chemistry: It’s Not the Destination, It’s the Journey." ECS Meeting Abstracts MA2025-01, no. 18 (2025): 1295. https://doi.org/10.1149/ma2025-01181295mtgabs.

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The synthesis of novel chemical species frequently progresses via complex reaction mechanisms. Such mechanisms may be considered as a sequence of elementary steps, containing multiple transition states and reactive intermediates. The use of surface-confined reactions offers alternative reaction pathways to those typically available in solution phase chemistry and has received much attention. [1-3] The covalent structures resulting from on-surface synthesis can display fascinating properties, such as Pi-magnetism in carbon-based structures [4] and the electronic properties of graphene nanoribbo

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Jin, Hongming, Zhengbo Zhu, Ning Jin, Jin Xie, Yixiang Cheng, and Chengjian Zhu. "CO-enabled rhenium hydride catalyst for directed C(sp2)–H bond alkylation with olefins." Organic Chemistry Frontiers 2, no. 4 (2015): 378–82. http://dx.doi.org/10.1039/c4qo00329b.

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Shahi, Abhishek, and Elangannan Arunan. "Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding." Phys. Chem. Chem. Phys. 16, no. 42 (2014): 22935–52. http://dx.doi.org/10.1039/c4cp02585g.

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In D–X⋯A bonding (X = H/Cl/Li), there is a conservation of bond order that includes both ionicity and covalency in both D–X and X⋯A bonds. This should be applicable to any atom X involved in intermolecular bonding.

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Mckinnon, Thomas A. J., Susie Shaperio, Agata Anna Nowak, and M. Laffan. "The Effect of Unpaired Cysteine Residues and the C Domains On the Expression of Von Willebrand Factor." Blood 120, no. 21 (2012): 1078. http://dx.doi.org/10.1182/blood.v120.21.1078.1078.

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Abstract Abstract 1078 Von Willebrand Factor (VWF) is a large multimeric plasma glycoprotein that mediates platelet adhesion under high shear stress and is the carrier molecule for FVIII. VWF contains a large number of cysteine residues that were previously thought to all participate in either intra- or inter-molecular disulphide bonds. However, recently it has been shown that VWF contains a proportion of unpaired cysteine residues, or free thiols and these may be involved in lateral self association of VWF. Initially Choi et al concluded that two free thiols are present in the D3 domain C889

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Stephens, David N., and Michael Thomas Mock. "Molecular Complexes for Catalytic Ammonia Oxidation to Dinitrogen and the Cleavage of N−H Bonds." European Journal of Inorganic Chemistry, March 12, 2024. http://dx.doi.org/10.1002/ejic.202400039.

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The molecular complexes described herein use main‐group elements or transition metals to control the stoichiometric cleavage of N−H bonds of ammonia (NH3) and/or catalyze chemical and electrochemical NH3 oxidation to dinitrogen (N2). We highlight the phenomenon of coordination‐induced bond weakening and a variety of N−H bond cleavage mechanisms of NH3 including H atom abstraction, inter‐ and intra‐molecular deprotonation reactions, oxidative addition, and 𝝈‐bond metathesis that have been demonstrated with molecular systems. We provide an overview of the molecular complexes reported for the rap

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Pless, Stephan A., Jason D. Galpin, Ana P. Niciforovic, Harley T. Kurata, and Christopher A. Ahern. "Hydrogen bonds as molecular timers for slow inactivation in voltage-gated potassium channels." eLife 2 (December 10, 2013). http://dx.doi.org/10.7554/elife.01289.

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Voltage-gated potassium (Kv) channels enable potassium efflux and membrane repolarization in excitable tissues. Many Kv channels undergo a progressive loss of ion conductance in the presence of a prolonged voltage stimulus, termed slow inactivation, but the atomic determinants that regulate the kinetics of this process remain obscure. Using a combination of synthetic amino acid analogs and concatenated channel subunits we establish two H-bonds near the extracellular surface of the channel that endow Kv channels with a mechanism to time the entry into slow inactivation: an intra-subunit H-bond

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Tiekink, Edward R. T. "A survey of supramolecular association involving the oxide-O atom in the crystals of triorganoamine N-oxide derivatives, RR′R″N⁽⁺⁾O⁽⁻⁾." Zeitschrift für Kristallographie - Crystalline Materials, March 28, 2024. http://dx.doi.org/10.1515/zkri-2024-0061.

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Abstract Trimethylamine N-oxide, Me3N(+)O(−), is an important molecule in biology and medicine. Herein, a survey of the interactions involving the oxide-O atom in crystals containing derivatives of Me3N(+)O(−), namely RR′R″N(+)O(−), is presented; R,R′, R″ = alkyl and/or aryl. A total of 119 RR′R″N(+)O(−) molecules were analysed for the supramolecular interactions involving the oxide-O atom. Hydrates form the largest class of crystals, comprising over 40 % of the 91 crystals investigated, a value slightly higher than expectation. Over 80 % of molecules had at least one O–H⋯O(−)(oxide) hydrogen

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Kalaiyarasi, S., S. Suresh, R. Akilan, R. Mohan Kumar, and G. Chakkaravarthi. "4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate." IUCrData 2, no. 2 (2017). http://dx.doi.org/10.1107/s2414314617002541.

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In the title molecular salt, C7H10N+·C7H5O6S−, the anion is deprotonated at the hydroxy O atom of the sulfonate group. In the anion, an intra-ionic O—H...O hydrogen bond generates anS(6) graph-set motif. In the crystal, the inter-ionic N—H...O and O—H...O hydrogen bonds generate anR24(12) ring-set motif, linking the anions and cations into an infinite three-dimensional framework. The crystal structure also features C—H...π and π–π [centroid-to-centroid distance = 3.5946 (11) Å] interactions.

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Cukrowski, Ignacy, Stéfan Zaaiman, Shahnawaz Hussain, and Jurgens H. de Lange. "All‐body concept and quantified limits of cooperativity and related effects in homodromic cyclic water clusters from a molecular‐wide and electron density‐based approach." Journal of Computational Chemistry, August 27, 2024. http://dx.doi.org/10.1002/jcc.27489.

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AbstractWe strongly advocate distinguishing cooperativity from cooperativity‐induced effects. From the MOWeD‐based approach, the origin of all‐body cooperativity is synonymous with physics‐ and quantum‐based processes of electron (e) delocalization throughout water clusters. To this effect, over 10 atom‐pairs contribute to the total e‐density at a BCP(H,O) between water molecules in a tetramer. Intermolecular all‐body e‐delocalization, that is, cooperativity, is an energy‐minimizing process that fully explains non‐additive increase in stability of a water molecule in clusters with an increase

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Yang, Chunhai, Huilong Dong, Xue Li, et al. "IGMH‐based research on the intramolecular weak interaction of TKX‐50." Propellants, Explosives, Pyrotechnics, March 7, 2024. http://dx.doi.org/10.1002/prep.202300272.

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AbstractTo further comprehensively study the intramolecular weak interaction of the gaseous TKX‐50 molecule, the two conformations of the TKX‐50 molecule were analyzed via the Independent Gradient Model based on the Hirshfeld Partition (IGMH) method based on the B3LYP/6‐311 g (d,p) level for geometry optimization and for single point energy. The conclusions manifest that the weak interactions between these fragments are mainly composed of hydrogen bonds and van der Waals interactions. From the strength of inter‐fragment interactions formed by contributing atomic pairs and their percentage cont

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Cañavera‐Buelvas, Farrah, María Ospina‐Castro та Néstor Cubillán. "Insights into Unconventional Intramolecular CH⋅⋅⋅CO Interaction in Os₃(CO)₉(μ‐H)₂(μ³‐η¹: η¹: η²‐C₁₆H₈) Crystal: A QTAIM, NCI, and NBO Exploration". ChemistrySelect 8, № 30 (2023). http://dx.doi.org/10.1002/slct.202300974.

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AbstractThis work presents a study investigating the inter‐ and intra‐molecular interactions within the Os3(CO)9(μ‐H)2(μ3‐η1: η1: η2‐C16H8) crystal. The crystal‘s behavior is analyzed by comparing experimental distances, revealing intriguing interactions. In the isolated molecule, an unconventional pyrene‐C−H⋅⋅⋅CO interaction is observed, an electron transfer from σ(C−H) to π*(CO). Strikingly, the Quantum Theory of Atoms in Molecules identifies similarities to an intramolecular charge‐inverted hydrogen bond, despite its relatively low stability due to proximity to critical points. Energy surfa

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Toffoli, Daniele, Roberto Costantini, Elisa Bernes, et al. "Inter‐ and intra‐molecular charge redistributions in H‐bonded Cyanuric Acid*Melamine (CA*M) networks: insight from core level spectroscopy and natural bond orbital analysis." Chemistry – A European Journal, December 17, 2024. https://doi.org/10.1002/chem.202403782.

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In this work, we elucidate the electronic charge redistributions that occur within the cyanuric acid (CA) and melamine (M) molecules upon formation of the triple H‐bond between the imide group of CA and the diaminopyridine group of M. To achieve this, we investigated 2D H‐bonded assemblies of M, CA and CA*M grown on the Au(111) surface, using X‐ray photoemission (XPS) and near edge X‐ray absorption fine structure (NEXAFS) spectroscopies. Compared to the homomolecular networks, the spectra of the mixed sample reveal core level shifts in opposite directions for CA and M, indicating a nearly comp

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Mandal, Sourav, Arsene Kossov, Pierre Carcabal, and Aloke Das. "Effect of a single water molecule on the conformational preferences of a capped Pro–Gly dipeptide in the gas phase." Journal of Chemical Physics 161, no. 21 (2024). https://doi.org/10.1063/5.0243131.

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Herein, we have investigated the effect of microhydration on the secondary structure of a capped dipeptide Boc-DPro-Gly-NHBn-OMe (Boc = tert-butyloxycarbonyl, Bn = Benzyl), i.e., Pro–Gly (PG) with a single H2O molecule using gas-phase laser spectroscopy combined with quantum chemistry calculations. Observation of a single conformer of the monohydrated peptide has been confirmed from IR-UV hole-burning spectroscopy. Both gas-phase experimental and theoretical IR spectroscopy results confirm that the H2O molecule is inserted selectively into the relatively weak C7 hydrogen bond (γ-turn) between

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Xu, Jiaxin, and Tengfei Luo. "Unlocking enhanced thermal conductivity in polymer blends through active learning." npj Computational Materials 10, no. 1 (2024). http://dx.doi.org/10.1038/s41524-024-01261-2.

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AbstractPolymers play an integral role in various applications, from everyday use to advanced technologies. In the era of machine learning (ML), polymer informatics has become a vital field for efficiently designing and developing polymeric materials. However, the focus of polymer informatics has predominantly centered on single-component polymers, leaving the vast chemical space of polymer blends relatively unexplored. This study employs a high-throughput molecular dynamics (MD) simulation combined with active learning (AL) to uncover polymer blends with enhanced thermal conductivity (TC) com

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Yadav, Lalit, and Sandeep Chaudhary. "Developments in Organocatalyzed C(Ar)- C(Ar) Bond formation Reactions via Single Electron Transfer Mechanism: An Overview." Current Organocatalysis 08 (January 14, 2021). http://dx.doi.org/10.2174/2213337208666210114125815.

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: The formation of new bonds through C-C bond formation is of utmost importance in the synthesis of biologically privileged scaffolds and therapeutic drugs. In recent years, extensive efforts has been done to improve the intermolecular and intramolecular cross-coupling reaction in the simple, mild, efficient, economical, and eco-friendly manner via transition metal-free or organocatalytic direct C-H bond activation methodology. The traditional crosscoupling era continuously shifted to metal-free, organocatalytic, or metal-free cross-dehydrogenative coupling strategies to fast-track the reactio

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Li, Meng, Yang Zheng, Jiayi Li, Jens-Uwe Grabow, Xuefang Xu, and Qian Gou. "Aqueous microsolvation of 4-hydroxy-2-butanone: Competition between intra- and inter-molecular hydrogen bonds." Physical Chemistry Chemical Physics, 2022. http://dx.doi.org/10.1039/d2cp02404g.

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The rotational spectra of 4-hydroxy-2-butanone and its monohydrate were investigated by Fourier transform microwave spectroscopy complementary by quantum chemical calculations. One conformer of 4-hydroxy-2-butanone, with the intramolecular O-H···O hydrogen bond,...

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