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Journal articles on the topic 'Intramolecular pi-type hydrogen bonding'

Author: Grafiati

Published: 4 June 2021

Last updated: 13 February 2022

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1

Kheria, Sanjeev, Suresh Rayavarapu, Amol S. Kotmale, and Gangadhar J. Sanjayan. "Three in one: prototropy-free highly stable AADD-type self-complementary quadruple hydrogen-bonded molecular duplexes with a built-in fluorophore." Chemical Communications 53, no. 18 (2017): 2689–92. http://dx.doi.org/10.1039/c6cc09478c.

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This communication reports an effective approach for addressing the prototropy-related problems in heterocycle-based AADD-type self-assembling systems by freezing their hydrogen-bonding codes, by utilizing intramolecular bifurcated hydrogen bonding interactions.

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2

Hansen, Poul Erik. "A Spectroscopic Overview of Intramolecular Hydrogen Bonds of NH…O,S,N Type." Molecules 26, no. 9 (2021): 2409. http://dx.doi.org/10.3390/molecules26092409.

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Intramolecular NH…O,S,N interactions in non-tautomeric systems are reviewed in a broad range of compounds covering a variety of NH donors and hydrogen bond acceptors. 1H chemical shifts of NH donors are good tools to study intramolecular hydrogen bonding. However in some cases they have to be corrected for ring current effects. Deuterium isotope effects on 13C and 15N chemical shifts and primary isotope effects are usually used to judge the strength of hydrogen bonds. Primary isotope effects are investigated in a new range of magnitudes. Isotope ratios of NH stretching frequencies, νNH/ND, are

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3

Ocola, Esther J., та Jaan Laane. "Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclopenten-1-ol". Molecules 26, № 4 (2021): 1106. http://dx.doi.org/10.3390/molecules26041106.

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The conformations of 2-cyclopenten-1-ol (2CPOL) have been investigated by high-level theoretical computations and infrared spectroscopy. The six conformational minima correspond to specific values of the ring-puckering and OH internal rotation coordinates. The conformation with the lowest energy possesses intramolecular π-type hydrogen bonding. A second conformer with weaker hydrogen bonding has somewhat higher energy. Ab initio coupled-cluster theory with single and double excitations (CCSD) was used with the cc-pVTZ (triple-ζ) basis set to calculate the two-dimensional potential energy surfa

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4

Afonin, Andrei V., Alexander V. Vashchenko, Tatsuya Takagi, Atsuomi Kimura, and Hideaki Fujiwara. "Specific intramolecular interactions C-H···N in heteroaryl vinyl ethers and heteroaryl vinyl sulfides studied by 1H, 13C, and 15N NMR spectroscopies and by ab initio calculations on molecular structures as well as on nuclear shieldings." Canadian Journal of Chemistry 77, no. 4 (1999): 416–24. http://dx.doi.org/10.1139/v99-038.

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1H,13C, and 15N NMR spectra have been measured for a series of isostructural aryl (heteroaryl) vinyl sulfides and compared with analogues of vinyl ethers. It was found that "intramolecular interaction" of the α-hydrogen of the vinyl group with endocyclic nitrogen takes place in 2-vinylthiopyridines. This is in common with the findings for 2-vinyloxypyridine and the intramolecular interaction is shown to have a profile characteristic of hydrogen bonding. Also, the NMR spectral data show that this type of interaction is more intense (~1.5 times) in 2-vinyloxypyridine than in 2-vinylthiopyridine.

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5

Phillips, John N., and Wendy K. Banham. "Hydrogen Bonding of Cyanoacrylates with the D 1 Peptide." Zeitschrift für Naturforschung C 48, no. 3-4 (1993): 132–35. http://dx.doi.org/10.1515/znc-1993-3-403.

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Abstract Representatives of two structural types of cyanoacrylate PS II inhibitors have been studied in respect to their pI50 values and qualitative rate of binding with wild type and S 264 G mutant thylakoids isolated from Brassica napus. Both are potent inhibitors of photosynthetic electron transport and both show a large discrimination between wild type and mutant thylakoids under equilibrium conditions. However one, an N-methylanilino cyanoacrylate, has an initial rapid reaction with both wild type and mutant thylakoids, but continues to react slowly with the wild type species until equili

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6

Saravanan, Raju, Harkesh B. Singh, and Ray J. Butcher. "Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis." Acta Crystallographica Section C Structural Chemistry 77, no. 6 (2021): 271–80. http://dx.doi.org/10.1107/s2053229621005015.

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Three organoselenium and organotellurium compounds containing ortho substitutents, namely, bis(2-nitrophenyl) selenide, C12H8N2O4Se, 2, bis(2-aminophenyl) selenide, C12H12N2Se, 3, and bis(2-aminophenyl) telluride, C12H12N2Te, 7, have been investigated by both structural and theoretical methods. In the structures of all three compounds, there are intramolecular contacts between both Se and Te with the ortho substituents. In the case of 2, this is achieved by rotation of the nitro group from the arene plane. For 3, both amino groups exhibit pyramidal geometry and are involved in intramolecular N

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7

Tang, Ting-Hua, Dennis M. Whitfield, Stephen P. Douglas, Jiri J. Krepinsky, and Imre G. Csizmadia. "Differential reactivity of carbohydrate hydroxyls in glycosylations. I. Intramolecular interaction of the 5′-hydroxyl group with the heteroaromatic base in a model compound of 2′-deoxycytidine." Canadian Journal of Chemistry 70, no. 9 (1992): 2434–48. http://dx.doi.org/10.1139/v92-309.

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It is a well-recognized conjecture that the unusual reactivity of certain carbohydrate hydroxyls in glycosylation reactions is due to non-covalent intramolecular bonding interactions involving that hydroxyl. A model compound 1-[β-D-2′,3′-dideoxyribofuranosyl]-2-(1H)-pyrimidinone, which is related to the poor glycosyl acceptor 2′-deoxy-3′-O,4-N-diacetylcytidine (1), has been studied in order to assess the effects of hydrogen bonding involving 05′—H and the heteroaromatic system present in the molecule. The conformational potential energy surfaces of the model compound (lacking only the acetoxy

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8

Zamora, M. A., H. A. Baldoni, A. M. Rodriguez та ін. "Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N-acetyl-L-cysteine- N-methylamide and N-formyl-L-cysteinamide in their γL-backbone conformations". Canadian Journal of Chemistry 80, № 7 (2002): 832–44. http://dx.doi.org/10.1139/v02-076.

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A conformational and electronic study on the energetically preferred conformations (γL) of N- and C-protected L-cysteine (P-CONH-CH(CH2SH)-CONH-Q, where P and Q may be H or Me) was carried out. After restraining the backbone (BB) conformation to its global minimum (γL or C7eq), all nine possible side-chain (SC) conformations were subjected to geometry optimization at the HF/321G and the B3LYP/631G(d,p) levels of theory. Seven of the nine side-chain conformers were located on the potential-energy surface. All conformers were subjected to an AIM (atoms in molecules) analysis. This study indica

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9

Müller, Andreas, та Gerhard Maas. "Hydrogen Bonding of two l-(φ-Ammonioalkyl)-2-acyl-cyclopentadienides in the Solid State". Zeitschrift für Naturforschung B 55, № 6 (2000): 541–45. http://dx.doi.org/10.1515/znb-2000-0616.

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The solid-state structures of a l-(φ-ammoniopropyl)-2-(2-thienylcarbonyl)-cyclopentadienide (2) and a l-(φ-ammoniopentyl)-2-(4-methoxybenzoyl)-cyclopentadienide (3) have been determined. Both betaines self-assemble by NH ··· O hydrogen bonds, but the motifs are different. In the ammoniopropyl case, both intramolecular and intermolecular hydrogen bonds of this type exist, the latter bond being responsible for the formation of infinite chains. In the ammoniopentyl case, intermolecular hydrogen bonds build up a two-dimensional network which contains centrosymmetric dimers held together by NH ···

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10

Zhang, Nuonuo, Tingting Zhang, Liu Wen, Long Wang, Jiaying Yan та Kaibo Zheng. "Tuning the excited-state intramolecular proton transfer (ESIPT) process of indole–pyrrole systems by π-conjugation and substitution effects: experimental and computational studies". Physical Chemistry Chemical Physics 22, № 3 (2020): 1409–15. http://dx.doi.org/10.1039/c9cp05064g.

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11

Sarfraz, Muhammad, Nargis Sultana, Muhammad Ilyas Tariq, and Masood Parvez. "Synthesis, molecular packing and anti-cholinesterase activity of some new C-2 N-substituted anthranilamide derivatives." Zeitschrift für Kristallographie - Crystalline Materials 234, no. 9 (2019): 605–11. http://dx.doi.org/10.1515/zkri-2019-0029.

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Abstract Synthesis of C-2 N-substituted anthranilamide derivatives was carried out in a straight forward manner, utilizing 2-aminobenzamide and benzyl chloride as starting materials. Their crystal structures have been established by single crystal X-ray crystallographic method. In the molecules of 2-benzylamino-benzamide (3a), intramolecular hydrogen bonding b/w O atom and proton of –NH and classical intermolecular hydrogen bonding of the type N–H · · · O forming eight membered rings in R42(8) pattern. In both molecules of 2-(dibenzylamino)benzamide (3b), unlike the molecule in 3a, each H atom

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12

Fujii, Asuka, Eiji Fujimaki, Takayuki Ebata, and Naohiko Mikami. "A New Type of Intramolecular Hydrogen Bonding: Hydroxyl−Methyl Interactions in theo-Cresol Cation." Journal of the American Chemical Society 120, no. 50 (1998): 13256–57. http://dx.doi.org/10.1021/ja982922w.

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13

Pavan, Mysore S., Sounak Sarkar, and Tayur N. Guru Row. "Exploring the rare S—H...S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73, no. 4 (2017): 626–33. http://dx.doi.org/10.1107/s2052520617008344.

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Experimental and theoretical charge density analyses on isomers of mercaptobenzoic acid have been carried out to quantify the hydrogen bonding of the hitherto less explored thiols, to assess the strength of the interactions using the topological features of the electron density. The electron density study offers interesting insights into the nature of the S—H...S interaction. The interaction energy is comparable with that of a weak hydrogen bond. The strength and directionality of the S—H...S hydrogen bond is demonstrated to be mainly due to the conformation locking potential of the intramolec

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14

Al-Saadi, Abdulaziz A., Esther J. Ocola та Jaan Laane. "Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopenten-1-ol. 1. Theoretical Calculations". Journal of Physical Chemistry A 114, № 28 (2010): 7453–56. http://dx.doi.org/10.1021/jp103404e.

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15

Mattes, Rainer, and Angela Dorau. "Kurze inter-und intramolekulare W asserstoffbrückenbindungen in sauren Salzen halogensubstituierter Orthophthalsäuren/ Short Inter-and Intramolecular Hydrogen Bonds in Acid Salts of Halogen-Substituted o-Phthalic Acids." Zeitschrift für Naturforschung B 41, no. 7 (1986): 808–14. http://dx.doi.org/10.1515/znb-1986-0703.

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AbstractThe hydrogen bonding in several acid salts of 4,5-dichlorophthalic, 3,6-dichlorophthalic and 3-fluorophthalic acid have been studied by IR spectroscopy and X-ray structure analysis. NH4H [3,6-Cl2C8H2O4] and KH[3-FC8H3O4], with O···O distances of 247 and 254.1(4) pm, respectively, belong to Speakman’s type B2 of acid salts of dicarboxylic acids. In NH4H[4,5-Cl2C8H2O4] · H2O a short hydrogen bond of 253(1) pm is formed to the H2O molecule. A very short intramolecular hydrogen bond of only 234.0(10) pm length was found in N(C4H9)4H[4,5-Cl2C8H2O4], In the [3,6-Cl2C8H2O4]2- dianion both car

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16

Tseng, Huan-Wei, Jun-Qi Liu, Yi-An Chen, et al. "Harnessing Excited-State Intramolecular Proton-Transfer Reaction via a Series of Amino-Type Hydrogen-Bonding Molecules." Journal of Physical Chemistry Letters 6, no. 8 (2015): 1477–86. http://dx.doi.org/10.1021/acs.jpclett.5b00423.

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17

Kahlenberg, Volker, Thomas Gelbrich, Richard Tessadri та Frederik Klauser. "Crystal structure ofcis-diamminebis(nitrito-κN)platinum(II)". Acta Crystallographica Section E Crystallographic Communications 71, № 4 (2015): 366–70. http://dx.doi.org/10.1107/s2056989015004879.

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Single crystals ofcis-[Pt(NO2)2(NH3)2], were obtained by means of hypersaturation directly out of a plating electrolyte. The square-planar coordination environment of the divalent PtIIatom is formed by four N atoms belonging to two ammine and two monodentate nitrite ligands. The ligands adopt acisconfiguration. The crystal structure contains stacks of close-packed molecules which run parallel to [001]. There are nine crystallographically independent intermolecular N—H...O hydrogen bonds, resulting in a hydrogen-bondedhxl-type framework in which each molecule serves as an eight-connected node.

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18

An, Beibei, Huijuan Yuan, Qiuling Zhu, Yuanyuan Li, Xugeng Guo, and Jinglai Zhang. "Theoretical insight into the excited-state intramolecular proton transfer mechanisms of three amino-type hydrogen-bonding molecules." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 175 (March 2017): 36–42. http://dx.doi.org/10.1016/j.saa.2016.12.020.

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19

Gessmann, Renate, Hans Brückner, and Kyriacos Petratos. "Removing the C-terminal protecting group enlarges the crystal size: Z–(Gly–Aib)2–OH·H2O." Acta Crystallographica Section C Structural Chemistry 76, no. 12 (2020): 1057–61. http://dx.doi.org/10.1107/s2053229620014254.

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The achiral tetrapeptide monohydrate N-(benzyloxycarbonyl)glycyl-α-aminoisobutyrylglycyl-α-aminoisobutyric acid monohydrate, Z–Gly–Aib–Gly–Aib–OH·H2O (Z is benzyloxycarbonyl, Aib is α-aminoisobutyric acid and Gly is glycine) or C20H28N4O7·H2O, exhibits two conformations related by the symmetry operation of an inversion centre. It adopts only one of two possible intramolecular hydrogen bonds in a type I (and I′) β-turn and forms a maximum of intermolecular hydrogen bonds partly mediated by water. The space group, the molecular structure and the crystal packing differ from two already described

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20

Ocola, Esther J., та Jaan Laane. "Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclohexen-1-ol". Journal of Physical Chemistry A 120, № 1 (2015): 74–80. http://dx.doi.org/10.1021/acs.jpca.5b11114.

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21

Ocola, Esther J., та Jaan Laane. "Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopentene-1-amine". Journal of Physical Chemistry A 124, № 28 (2020): 5907–16. http://dx.doi.org/10.1021/acs.jpca.0c04558.

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22

Mphahlele, Malose J., Eugene E. Onwu, and Marole M. Maluleka. "Spectroscopic, X-ray Diffraction and Density Functional Theory Study of Intra- and Intermolecular Hydrogen Bonds in Ortho-(4-tolylsulfonamido)benzamides." Molecules 26, no. 4 (2021): 926. http://dx.doi.org/10.3390/molecules26040926.

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The conformations of the title compounds were determined in solution (NMR and UV-Vis spectroscopy) and in the solid state (FT-IR and XRD), complemented with density functional theory (DFT) in the gas phase. The nonequivalence of the amide protons of these compounds due to the hindered rotation of the C(O)–NH2 single bond resulted in two distinct resonances of different chemical shift values in the aromatic region of their 1H-NMR spectra. Intramolecular hydrogen bonding interactions between the carbonyl oxygen and the sulfonamide hydrogen atom were observed in the solution phase and solid state

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23

Kratochvíl, Bohumil, Jan Ondráček, Jindřich Hašek, and László Csordás. "Determination of the structure of p-methylbenzamidinium formate monohydrate." Collection of Czechoslovak Chemical Communications 53, no. 12 (1988): 3131–37. http://dx.doi.org/10.1135/cccc19883131.

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The molecular and crystal structure of p-methylbenzamidinium formate monohydrate, C9H14N2O3, was solved by direct methods. The positions of all the atoms were localized and the structure was refined anisotropically. The final value of the R factor equalled 0·043 for 1 150 observed reflections (I > 1·96σ(I)). The substance crystallizes in the P21/c monoclinic space group with lattice parameters a = 1 038·9(4), b = 1 146·1(5), c = 912·4(3) pm, β = 94·77(3)0, Z = 4. The molecule contains an amidinium-carboxylate bond, formed by two intramolecular hydrogen bridges of the N-H···O type. Intermole

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24

Wang, Yu-Tang, Yi-Chien Lin, Shu-Ya Hsu, et al. "Synthesis and structural aspects of gallium compounds containing tridentate pincer type pyrrolyl ligands: Intramolecular hydrogen bonding of gallium aryloxides." Journal of Organometallic Chemistry 745-746 (November 2013): 12–17. http://dx.doi.org/10.1016/j.jorganchem.2013.07.012.

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25

Matsumoto, Kenji, Tomohiro Ozawa, Koichiro Jitsukawa, Hisahiko Einaga, and Hideki Masuda. "A structural model of the ferrichrome type siderophore: chiral preference induced by intramolecular hydrogen bonding networks in ferric trihydroxamate." Chemical Communications, no. 11 (2001): 978–79. http://dx.doi.org/10.1039/b100306m.

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26

Dzambaski, Zdravko, Milovan Stojanovic, Marija Baranac-Stojanovic, Dragica Minic, and Rade Markovic. "Thermal solid-state Z/E isomerization of 2-alkylidene-4-oxothiazolidines: Effects of non-covalent interactions." Journal of the Serbian Chemical Society 76, no. 3 (2011): 317–28. http://dx.doi.org/10.2298/jsc100607038d.

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Configurational isomerization of stereo-defined 5-substituted and unsubstituted 2-alkylidene-4-oxothiazolidines 1 in the solid state, giving the Z/E mixtures in various ratios, was investigated by 1H-NMR spectroscopy, X-ray powder crystallography and differential scanning calorimetry (DSC). The Z/E composition can be rationalized in terms of non-covalent interactions, involving intermolecular and intramolecular hydrogen bonding and directional non-bonded 1,5-type S...O interactions. X-Ray powder crystallography, using selected crystalline (Z)-4- oxothiazolidine substrates, revealed transformat

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27

Fujita, Megumi, Amaan M. Kazerouni, and John Bacsa. "The structure of a valinomycin–hexaaquamagnesium trifluoromethanesulfonate compound." Acta Crystallographica Section C Structural Chemistry 72, no. 8 (2016): 627–33. http://dx.doi.org/10.1107/s2053229616010676.

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Valinomycin is a naturally occurring cyclic dodecadepsipeptide with the formulacyclo-[D-HiVA→L-Val →L-LA→L-Val]3(D-HiVA is D-α-hydroxyisovaleic acid, Val is valine and LA is lactic acid), which binds a K+ion with high selectively. In the past, several cation-binding modes have been revealed by X-ray crystallography. In the K+, Rb+and Cs+complexes, the ester O atoms coordinate the cation with a trigonal antiprismatic geometry, while the six amide groups form intramolecular hydrogen bonds and the network that is formed has a bracelet-like conformation (Type 1 binding). Type 2 binding is seen wit

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28

Prasad, A. Aditya, and S. P. Meenakshisundaram. "Hydrogen-bonded supramolecular architecture in nonlinear optical ammonium 2,4-dinitrophenolate hydrate." Journal of Applied Crystallography 48, no. 3 (2015): 844–52. http://dx.doi.org/10.1107/s1600576715006445.

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Single crystals of ammonium 2,4-dinitrophenolate hydrate (ADH) were grown by the slow evaporation solution growth technique. The structure is elucidated by single-crystal X-ray diffraction analysis and the crystal belongs to an orthorhombic system with noncentrosymmetric space groupPna21. The second harmonic generation efficiency of ADH is superior to that of the reference material KH2PO4. The X-ray study reveals that molecules are associated by weak C—H...O, O—H...N, N—H...π and π–π stacking interactions, which are responsible for the formation and strengthening of the supramolecular assembly

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29

Sowmya, Haliwana B. V., Tholappanavara H. Suresha Kumara, Nagendrappa Gopalpur та ін. "Crystal structures of five (2-chloroquinolin-3-yl)methyl ethers: supramolecular assembly in one and two dimensions mediated by hydrogen bonding and π–π stacking". Acta Crystallographica Section E Crystallographic Communications 71, № 6 (2015): 609–17. http://dx.doi.org/10.1107/s2056989015008233.

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In the molecules of the title compounds, methyl 5-bromo-2-[(2-chloroquinolin-3-yl)methoxy]benzoate, C18H13BrClNO3, (I), methyl 5-bromo-2-[(2-chloro-6-methylquinolin-3-yl)methoxy]benzoate, C19H15BrClNO3, (II), methyl 2-[(2-chloro-6-methylquinolin-3-yl)methoxy]benzoate, C19H16ClNO3, (III), which crystallizes withZ′ = 4 in space groupP212121, and 2-chloro-3-[(naphthalen-1-yloxy)methyl]quinoline, C20H14ClNO, (IV), the non-H atoms are nearly coplanar, but in {5-[(2-chloroquinolin-3-yl)methoxy]-4-(hydroxymethyl)-6-methylpyridin-3-yl}methanol, C18H17ClN2O3, (V), the planes of the quinoline unit and o

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30

Cuesta, Luciano, Vincent M. Lynch та Jonathan L. Sessler. "Syntheses and structural studies of η5-pentamethylcyclopentadienyl rhodium(III) and iridium(III) complexes of a Schiff-base expanded porphyrin". Journal of Porphyrins and Phthalocyanines 14, № 01 (2010): 41–46. http://dx.doi.org/10.1142/s1088424610001738.

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Reported here is the synthesis of new binuclear rhodium(III) and iridium(III) semi-sandwich complexes of a Schiff-base expanded porphyrin. Single crystals of these new complexes were subject to X-ray diffraction analysis. The resulting structures revealed that the Schiff-base macrocycle adopts a V-shape in which two {(η5- C 5 Me 5) MCl } ( M = Rh and Ir ) fragments are accommodated within the macrocyclic pocket. The coordination environment of the metal centers is typical to that of "piano stool"-type complexes. The X-ray analyses and complementary NMR studies (carried out in CD 2 Cl 2) provid

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31

Cobo, Justo, Jorge Trilleras, Jairo Quiroga, et al. "N 6-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered versus planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions." Acta Crystallographica Section B Structural Science 64, no. 5 (2008): 596–609. http://dx.doi.org/10.1107/s0108768108019915.

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The structures of 12 new N 6-substituted 2-amino-4-chloro-5-formylpyrimidines, where the N 6 substituent is of the type NHR or NR 1 R 2, have been determined. The intramolecular dimensions provide strong evidence for the development of polarized, charge-separated molecular-electronic structures, with the positive charge delocalized over the two exocyclic amino N atoms and with negative charge on the formyl O atom. This polarization appears to be independent of the significant puckering, in seven of the compounds, of the pyrimidine rings from planarity towards boat, twist-boat or screw-boat con

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32

Okuniewski, Andrzej, Damian Rosiak, Jarosław Chojnacki, and Barbara Becker. "Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea." Acta Crystallographica Section C Structural Chemistry 73, no. 1 (2017): 52–56. http://dx.doi.org/10.1107/s2053229616019495.

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1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C16H16N2O3S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C11H14N2O2S, (II), have been synthesized and characterized. Compound (I) crystallizes in the space group P\overline{1}, while (II) crystallizes in the space group P21/c. In both structures, intramolecular N—H...O hydrogen bonding is present. The resu

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33

Ocola, Esther J., Abdulaziz A. Al-Saadi, Cornelia Mlynek, Henning Hopf та Jaan Laane. "Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopenten-1-ol. 2. Infrared and Raman Spectral Studies at High Temperatures". Journal of Physical Chemistry A 114, № 28 (2010): 7457–61. http://dx.doi.org/10.1021/jp103406c.

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34

Takasuka, Mamoru, and Masumi Yamakawa. "FTIR spectral study of intramolecular hydrogen bonding in E-type of 15-keto-prostaglandins in dilute CCl4 solution: Structure-activity relationships." Bioorganic & Medicinal Chemistry 3, no. 4 (1995): 459–69. http://dx.doi.org/10.1016/0968-0896(95)00037-h.

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35

Kanlayakan, Narissa, Khanittha Kerdpol, Chanatkran Prommin, et al. "Effects of different proton donor and acceptor groups on excited-state intramolecular proton transfers of amino-type and hydroxy-type hydrogen-bonding molecules: theoretical insights." New Journal of Chemistry 41, no. 17 (2017): 8761–71. http://dx.doi.org/10.1039/c7nj00984d.

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36

Kanlayakan, Narissa, and Nawee Kungwan. "Theoretical study of heteroatom and substituent effects on excited-state intramolecular proton transfers and electronic properties of amino-type hydrogen bonding molecules." Journal of Luminescence 238 (October 2021): 118260. http://dx.doi.org/10.1016/j.jlumin.2021.118260.

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37

Kanlayakan, Narissa, and Nawee Kungwan. "Molecular design of amino-type hydrogen-bonding molecules for excited-state intramolecular proton transfer (ESIPT)-based fluorescent probe using the TD-DFT approach." New Journal of Chemistry 45, no. 28 (2021): 12500–12508. http://dx.doi.org/10.1039/d1nj01277k.

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Anashkin, Viktor A., Anu Salminen, Natalia N. Vorobjeva, Reijo Lahti, and Alexander A. Baykov. "An asparagine residue mediates intramolecular communication in nucleotide-regulated pyrophosphatase." Biochemical Journal 473, no. 14 (2016): 2097–107. http://dx.doi.org/10.1042/bcj20160293.

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Many prokaryotic soluble PPases (pyrophosphatases) contain a pair of regulatory adenine nucleotide-binding CBS (cystathionine β-synthase) domains that act as ‘internal inhibitors’ whose effect is modulated by nucleotide binding. Although such regulatory domains are found in important enzymes and transporters, the underlying regulatory mechanism has only begun to come into focus. We reported previously that CBS domains bind nucleotides co-operatively and induce positive kinetic co-operativity (non-Michaelian behaviour) in CBS-PPases (CBS domain-containing PPases). In the present study, we demon

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Qian, Gang, та Zhi Yuan Wang. "Design, synthesis, and properties of benzobisthiadiazole-based donor–π–acceptor–π–donor type of low-band-gap chromophores and polymers". Canadian Journal of Chemistry 88, № 3 (2010): 192–201. http://dx.doi.org/10.1139/v09-157.

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A novel low-band-gap chromophore (5, 0.86 eV) having fluorene as a donor, benzobisthiadiazole (BBTD) as an acceptor, and pyrrole as a π-spacer was successfully designed and synthesized, to probe the effect of π-spacer on the band-gap level of the donor–π–acceptor–π–donor type of chromophores. Compared with the thiophene spacer analogue (in compound 3), the intramolecular hydrogen bonding between the pyrrole and the neighboring BBTD unit pushes the absorption maximum and fluorescence emission of chromophore 5 into the near-infrared spectral region with a red shift of 172 and 158 nm, respectivel

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Deák, Andrea, Alajos Kálmán, László Párkányi, and Ionel Haiduc. "Hydrogen-bonded hexagonal and pseudo-hexagonal grid motifs in supramolecular cobalt(II) and nickel(II) cupferronato complexes incorporating neutral N-donors with intermolecular NH2 connectors and solvent molecules." Acta Crystallographica Section B Structural Science 57, no. 3 (2001): 303–10. http://dx.doi.org/10.1107/s0108768101004426.

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The cobalt(II) and nickel(II) cupferronato (N-nitroso-N-phenylhydroxylaminato) mixed-ligand complexes of 2-aminopyridine (2-NH2py) [Co(PhN2O2)2(2-NH2py)2] (1), [Ni(PhN2O2)2(2-NH2py)2] (2) and 2,6-diamino-4-phenyl-1,3,5-triazine (dpt) [Co(PhN2O2)2(dpt)2]·[Co(PhN2O2)2(EtOH)2] (3) have been synthesized and characterized by X-ray diffraction analysis. The cobalt (1) and nickel (2) complexes are isostructural. The crystal lattice of (3) contains different neutral cobalt(II) complexes [Co(PhN2O2)2(dpt)2] (3a) and [Co(PhN2O2)2(EtOH)2] (3b). Molecules of (1)–(3) contain octahedral metal centres with a

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Tan, Sang Loon, and Edward R. T. Tiekink. "2,2′-(Disulfanediyl)dibenzoic acid N,N-dimethylformamide monosolvate: crystal structure, Hirshfeld surface analysis and computational study." Acta Crystallographica Section E Crystallographic Communications 76, no. 7 (2020): 1150–57. http://dx.doi.org/10.1107/s2056989020008257.

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The title 1:1 solvate, C14H10O4S2·C3H7NO, features a twisted molecule of 2,2′-dithiodibenzoic acid (DTBA), with the central C—S—S—C torsion angle being −88.57 (6)°, and a molecule of dimethylformamide (DMF). The carboxylic acid groups are, respectively, close to co-planar and twisted with respect to the benzene rings to which they are connected as seen in the CO2/C6 torsion angles of 1.03 (19) and 7.4 (2)°. Intramolecular, hypervalent S←O interactions are noted [S...O = 2.6140 (9) and 2.6827 (9) Å]. In the crystal, four-molecule aggregates are formed via DTBA-O—H...O(DMF) and DTBA-O—H...O(DTBA

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Ocola, Esther J., та Jaan Laane. "Theoretical investigation of intramolecular π-type hydrogen bonding and internal rotation of 2-cyclopropen-1-ol, 2-cyclopropen-1-thiol and 2-cyclopropen-1-amine". Molecular Physics 117, № 9-12 (2018): 1404–12. http://dx.doi.org/10.1080/00268976.2018.1554192.

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Geurts, Maxwell M. G., Johannes D. Clausen, Bertrand Arnou, et al. "The SERCA residue Glu340 mediates interdomain communication that guides Ca2+transport." Proceedings of the National Academy of Sciences 117, no. 49 (2020): 31114–22. http://dx.doi.org/10.1073/pnas.2014896117.

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The sarco(endo)plasmic reticulum Ca2+-ATPase (SERCA) is a P-type ATPase that transports Ca2+from the cytosol into the sarco(endo)plasmic reticulum (SR/ER) lumen, driven by ATP. This primary transport activity depends on tight coupling between movements of the transmembrane helices forming the two Ca2+-binding sites and the cytosolic headpiece mediating ATP hydrolysis. We have addressed the molecular basis for this intramolecular communication by analyzing the structure and functional properties of the SERCA mutant E340A. The mutated Glu340 residue is strictly conserved among the P-type ATPase

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Kingsbury, Christopher J., Keith J. Flanagan, Hans-Georg Eckhardt, Marc Kielmann, and Mathias O. Senge. "Weak Interactions and Conformational Changes in Core-Protonated A2- and Ax-Type Porphyrin Dications." Molecules 25, no. 14 (2020): 3195. http://dx.doi.org/10.3390/molecules25143195.

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Individual chemical motifs are known to introduce structural distortions to the porphyrin macrocycle, be it in the core or at the periphery of the macrocycle. The interplay when introducing two or more of these known structural motifs has been scarcely explored and is not necessarily simply additive; these structural distortions have a chance to compound or negate to introduce new structural types. To this end, a series of compounds with complementary peripheral (5,15-disubstitution) and core (acidification) substitution patterns were investigated. The single-crystal X-ray structures of 18 5,1

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Ou, Rongxian, Yanjun Xie, Qingwen Wang, Shujuan Sui, and Michael P. Wolcott. "Thermoplastic deformation of poplar wood plasticized by ionic liquids measured by a nonisothermal compression technique." Holzforschung 68, no. 5 (2014): 555–66. http://dx.doi.org/10.1515/hf-2013-0136.

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Abstract The in situ thermoplasticization of poplar wood with ionic liquids (ILs) has been investigated. The thermoplastic deformation of wood samples treated with four types of ILs at various concentrations was determined through nonisothermal compression tests by means of a rotational rheometer. Results show that increasing the concentration of ILs reduced softening temperature and increased deformation compared to the untreated control. Scanning electron microscopy revealed that plastic deformation of wood cells from the applied compression stress varied, depending on cell type, and occurre

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Vasilyev, Nikita, Anna Polonskaia, Jennifer C. Darnell, Robert B. Darnell, Dinshaw J. Patel та Alexander Serganov. "Crystal structure reveals specific recognition of a G-quadruplex RNA by a β-turn in the RGG motif of FMRP". Proceedings of the National Academy of Sciences 112, № 39 (2015): E5391—E5400. http://dx.doi.org/10.1073/pnas.1515737112.

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Fragile X Mental Retardation Protein (FMRP) is a regulatory RNA binding protein that plays a central role in the development of several human disorders including Fragile X Syndrome (FXS) and autism. FMRP uses an arginine-glycine-rich (RGG) motif for specific interactions with guanine (G)-quadruplexes, mRNA elements implicated in the disease-associated regulation of specific mRNAs. Here we report the 2.8-Å crystal structure of the complex between the human FMRP RGG peptide bound to the in vitro selected G-rich RNA. In this model system, the RNA adopts an intramolecular K+-stabilized G-quadruple

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Habashy, M. M., M. S. Antonious, M. Abdel-Kader, and M. S. A. Abdel-Mottaleb. "Free Rotor Styrylcyanine Chromogens." Laser Chemistry 6, no. 6 (1986): 381–89. http://dx.doi.org/10.1155/lc.6.381.

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Fluorescence spectra (maximum wavelength λF) and fluorescence quantum yields (φF) were measured for four structurally related styrylcyanine chromogens of the pyridinium and quinolinium type (1–4) in different solvents at ambient temperature and 77 K. The response of λF and φF values to changes in solvent polarity, solvent hydrogen bonding donor strength, viscosity and temperature was a sensitive function of chromogen structure. The sensitivities of the λF and φF values correlate with the degree of charge transfer character of the S1,CT state; Stokes shift of fluorescence was progressively decr

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Drouin, Lauren M., Bridget Lins, Maria Janssen, et al. "Cryo-electron Microscopy Reconstruction and Stability Studies of the Wild Type and the R432A Variant of Adeno-associated Virus Type 2 Reveal that Capsid Structural Stability Is a Major Factor in Genome Packaging." Journal of Virology 90, no. 19 (2016): 8542–51. http://dx.doi.org/10.1128/jvi.00575-16.

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ABSTRACTThe adeno-associated viruses (AAV) are promising therapeutic gene delivery vectors and better understanding of their capsid assembly and genome packaging mechanism is needed for improved vector production. Empty AAV capsids assemble in the nucleus prior to genome packaging by virally encoded Rep proteins. To elucidate the capsid determinants of this process, structural differences between wild-type (wt) AAV2 and a packaging deficient variant, AAV2-R432A, were examined using cryo-electron microscopy and three-dimensional image reconstruction both at an ∼5.0-Å resolution (medium) and als

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Zhu, Qiuling, Keke Wen, Songyan Feng, et al. "Theoretical insights into the excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amino-type hydrogen-bonding dye molecules bearing the 10-aminobenzo[h]quinoline chromophore." Dyes and Pigments 141 (June 2017): 195–201. http://dx.doi.org/10.1016/j.dyepig.2017.02.019.

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50

Prasad, A. Aditya, C. Udhaya Kumar, B. Arul Prakasam, and S. P. Meenakshisundaram. "Conformational polymorphs of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate: spectroscopic, structural and DFT approach." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72, no. 3 (2016): 301–9. http://dx.doi.org/10.1107/s2052520616003310.

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The crystal structure of a new crystalline phase, polymorph (II) of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate, was accurately determined by single-crystal X-ray diffraction analysis providing a clean identification of polymorphic forms. Comparison with a known phase, referred to as polymorph (I), reveals the type of supramolecular assembly. Inter- and intramolecular hydrogen-bonding interactions exhibit various supramolecular architectures in crystal packing and these variations confirm well the polymorphism in isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carbo

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