Theoretical Study of Strong Hydrogen Bonds between Neutral Molecules:  The Case of Amine Oxides and Phosphine Oxides as Hydrogen Bond Acceptors

1999 ◽  
Vol 103 (2) ◽  
pp. 272-279 ◽  
Author(s):  
Ibon Alkorta ◽  
Jose Elguero
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Phosphine Oxides ◽  
Amine Oxides

Experimental and theoretical study on the hydrogen bond interactions between ascorbic acid and glycine

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Xuejun Liu ◽  
Xingchen Fan ◽  
Yuxing Wu ◽  
Huiting Ma ◽  
Cuiping Zhai
Keyword(s):  
Hydrogen Bond ◽  
Ascorbic Acid ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Theoretical Study ◽  
Chemical Shifts ◽  
Functional Theory ◽  
Hydrogen Bond Interactions ◽  
The Density Functional Theory ◽  
Quantum Chemistry Calculations

Abstract Cyclic voltammetry, 1H nuclear magnetic resonance and quantum chemistry calculations were applied to explore the hydrogen bond interactions between ascorbic acid (AA) and glycine. The experimental results demonstrate the existence of hydrogen bonds in AA-glycine system, which has a significant effect on the oxidation peak potentials and currents of AA and the chemical shifts of glycine. The formation of hydrogen bonds between AA and glycine were further confirmed by the density functional theory, quantum theory of atoms in molecules and natural bond orbital analyses.

Synthesis and Solid-State Structure of (4-Hydroxy-3,5-diiodophenyl)phosphine Oxides. Dimeric Motifs with the Assistance of O-H···O=P Hydrogen Bonds

2015 ◽  
Vol 19 (5) ◽  
pp. 469-474 ◽  
Author(s):  
Nicholas Bewick ◽  
Agata Arendt ◽  
Yan Li ◽  
S.awomir Szafert ◽  
Tadeusz Lis ◽  
...  
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Phosphine Oxides ◽  
State Structure ◽  
Solid State Structure

Hydrogen bonds in N-(3-chloro-2-benzo[b]thienocarbonyl)- and N-(2-benzo[b]thienocarbonyl)-N'-monosubstituted thioureas

1987 ◽  
Vol 52 (11) ◽  
pp. 2673-2679 ◽  
Author(s):  
Oľga Hritzová ◽  
Peter Kutschy ◽  
Ján Imrich ◽  
Thomas Schöffmann
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Strong Hydrogen Bond ◽  
Cyclic Form ◽  
Thiourea Derivatives

N-(3-Chloro-2-benzo[b]thienocarbonyl)-N'-monosubstituted thiourea derivatives undergo photocyclizations with lower yields than those obtained from analogous N',N'-disubstituted derivatives. This decreased reactivity is caused by the existence of a six-membered cyclic form with the very strong hydrogen bond NH···O=C. The possibility of formation of various conformers has been found with N-(2-benzo[b]thienocarbonyl)-N'-monosubstituted thiourea derivatives as a consequence of the rotation around the C(2)-C(O) connecting line.

Crystal structure of tofacitinib dihydrogen citrate (Xeljanz®), (C16H21N6O)(H2C6H5O7)

2021 ◽  
pp. 1-8
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Acid Group ◽  
Dimensional Network ◽  
Van Der Waals Contacts ◽  
Citrate Anion

The crystal structure of tofacitinib dihydrogen citrate (tofacitinib citrate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Tofacitinib dihydrogen citrate crystallizes in space group P212121 (#19) with a = 5.91113(1), b = 12.93131(3), c = 30.43499(7) Å, V = 2326.411(6) Å3, and Z = 4. The crystal structure consists of corrugated layers perpendicular to the c-axis. Within the layers, cation⋯anion and anion⋯anion hydrogen bonds link the fragments into a two-dimensional network parallel to the ab-plane. Between the layers, there are only van der Waals contacts. A terminal carboxylic acid group in the citrate anion forms a strong charge-assisted hydrogen bond to the ionized central carboxylate group. The other carboxylic acid acts as a donor to the carbonyl group of the cation. The citrate hydroxy group forms an intramolecular charge-assisted hydrogen bond to the ionized central carboxylate. Two protonated nitrogen atoms in the cation act as donors to the ionized central carboxylate of the anion. These hydrogen bonds form a ring with the graph set symbol R2,2(8). The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

A Theoretical Study of Correlation between Hydrogen-Bond Stability andJ-Coupling through a Hydrogen Bond

2003 ◽  
Vol 86 (10) ◽  
pp. 3265-3273 ◽  
Author(s):  
Shun-ichi Kawahara ◽  
Chojiro Kojima ◽  
Kazunari Taira ◽  
Tadafumi Uchimaru
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Bond Stability

Hydrogen bonds between phthalimide and hydrogen fluoride: A theoretical study

2011 ◽  
Vol 111 (7-8) ◽  
pp. 1387-1394 ◽  
Author(s):  
NatháLia B. de Lima ◽  
Victor H. Rusu ◽  
Mozart N. Ramos
Keyword(s):  
Hydrogen Bonds ◽  
Hydrogen Fluoride ◽  
Theoretical Study

6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2H,3H-2,3,4a,10a-tetraazabenzo[g]cyclopenta[cd]azulene-1,4-dione monohydrate

2006 ◽  
Vol 62 (5) ◽  
pp. o1754-o1755
Author(s):  
Neng-Fang She ◽  
Sheng-Li Hu ◽  
Hui-Zhen Guo ◽  
An-Xin Wu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Hydrogen Bond Donor ◽  
Hydrogen Bond Acceptor ◽  
Compound C ◽  
Bifurcated Hydrogen Bond

The title compound, C24H18Br2N4O2·H2O, forms a supramolecular structure via N—H...O, O—H...O and C—H...O hydrogen bonds. In the crystal structure, the water molecule serves as a bifurcated hydrogen-bond acceptor and as a hydrogen-bond donor.

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