Theoretical Study of Hydrogen Bonding Interaction in Nitroxyl (HNO) Dimer:  Interrelationship of the Two N−H···O Blue-Shifting Hydrogen Bonds

2006 ◽  
Vol 110 (41) ◽  
pp. 11760-11764 ◽  
Author(s):  
Ying Liu ◽  
Wenqing Liu ◽  
Haiyang Li ◽  
Jianguo Liu ◽  
Yong Yang
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Theoretical Study ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

Theoretical Study of Hydrogen Bonding Interaction of 1:1 Dimer of HNO with HArF

2007 ◽  
Vol 20 (1) ◽  
pp. 37-42 ◽  
Author(s):  
Ying Liu ◽  
Wen-qing Liu ◽  
Hai-yang Li ◽  
Yong Yang ◽  
Shuang Cheng
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

On the differential hydration of various forms of glycine in diluted aqueous solutions: a Monte Carlo study

2012 ◽  
Vol 31 (2) ◽  
pp. 295
Author(s):  
Biljana Bujaroska ◽  
Kiro Stojanoski ◽  
Ljupco Pejov
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Water Molecules ◽  
Hydrogen Bonding Interaction ◽  
Liquid Environment ◽  
Zwitterionic Form ◽  
Solvent Water ◽  
Bonding Interaction ◽  
Solvent Molecules

Rigid-body Monte Carlo simulations were carried out to study the differential hydration of zwitterionic and neutral forms of glycine in water. To account for the solute polarization by the rather polar liquid environment, initial geometries were chosen as minima on the MP2/aug-cc-pVTZ potential energy surfaces of neutral and zwitterionic glycine continuously solvated by water, implementing the polarizable continuum model (PCM) within the integral equation formalism (IEFPCM). The dynamically changing hydrogen bonding network between the solute and solvent molecules was analyzed imposing distance, energy and angular distribution-based criteria. It was found that, on average, the zwitterionic form of glycine acts as an acceptor of 4.53 hydrogen bonds, while it plays the role of a proton donor in (on average) 2.73 hydrogen bonds with the solvent water molecules. In particular, we have found out that 2.73 solvent water molecules are involved in hydrogen bonding interaction with the ammonium group, acting as proton-acceptors. This is in excellent agreement with the recent experimental neutron diffraction studies, which have indicated that 3.0 water molecules reside in the vicinity of the NH3+ group of aqueous zwitterionic glycine. Neutral form of aqueous glycine, on the other hand, on average donates protons in 1.63 hydrogen bonds with the solvent water molecules, while at the same time it accepts 2.53 hydrogen bonds from the solvent molecules. The greater charge polarization in the zwitterionic form thus makes it much more exposed to hydrogen bonding interaction in polar medium such as water, which is certainly the main reason of the larger stability of this form of glycine in condensed media.

scholarly journals Understanding the effects of vicinal carbon substituents and configuration on organofluorine hydrogen-bonding interaction

RSC Advances ◽  
2018 ◽  
Vol 8 (68) ◽  
pp. 38980-38986 ◽  
Author(s):  
Qingqing Jia ◽  
Qingzhong Li ◽  
Mo Luo ◽  
Hai-Bei Li
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

The vicinal substituents, with gauche/stagger isomer in CH2XCH2F and cis/trans isomer in CHXCHF, affect the interaction of C(spn)–F⋯H–O organofluorine hydrogen bonds differently.

Non-convertional hydrogen bonding interaction of BH3NH3 complexes: a comparative theoretical study

2005 ◽  
Vol 713 (1-3) ◽  
pp. 135-144 ◽  
Author(s):  
Yun Meng ◽  
Zhengyu Zhou ◽  
Chunsheng Duan ◽  
Ben Wang ◽  
Qin Zhong
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

Theoretical study on hydrogen bonding interaction of ureas and thioureas with imines

2007 ◽  
Vol 822 (1-3) ◽  
pp. 103-110 ◽  
Author(s):  
Wen-Rui Zheng ◽  
Yao Fu ◽  
Kuang Shen ◽  
Lei Liu ◽  
Qing-Xiang Guo
Keyword(s):  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

Three anilides of 2,2′-thiodibenzoic acid

2012 ◽  
Vol 68 (10) ◽  
pp. o387-o391 ◽  
Author(s):  
Madeleine Helliwell ◽  
Salma Moosun ◽  
Minu G. Bhowon ◽  
Sabina Jhaumeer-Laulloo ◽  
John A. Joule
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction

The structures ofN,N′-bis(2-methylphenyl)-2,2′-thiodibenzamide, C28H24N2O2S, (Ia),N,N′-bis(2-ethylphenyl)-2,2′-thiodibenzamide, C30H28N2O2S, (Ib), andN,N′-bis(2-bromophenyl)-2,2′-thiodibenzamide, C26H18Br2N2O2S, (Ic), are compared with each other. For the 19 atoms of the consistent thiodibenzamide core, the r.m.s. deviations of the molecules in pairs are 0.29, 0.90 and 0.80 Å for (Ia)/(Ib), (Ia)/(Ic) and (Ib)/(Ic), respectively. The conformations of the central parts of molecules (Ia) and (Ib) are similar due to an intramolecular N—H...O hydrogen-bonding interaction. The molecules of (Ia) are further linked into infinite chains along thecaxis by intermolecular N—H...O interactions, whereas the molecules of (Ib) are linked into chains alongbby an intermolecular N—H...π contact. The conformation of (Ic) is quite different from those of (Ia) and (Ib), since there is no intramolecular N—H...O hydrogen bond, but instead there is a possible intramolecular N—H...Br hydrogen bond. The molecules are linked into chains alongcby intermolecular N—H...O hydrogen bonds.

Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system

2015 ◽  
Vol 1083 ◽  
pp. 106-110 ◽  
Author(s):  
Jesús A. Arenzano ◽  
Jorge M. del Campo ◽  
Jorge O. Virues ◽  
Pedro I. Ramirez-Montes ◽  
Rosa Santillán ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Coordination Polymer ◽  
Theoretical Study ◽  
Hydrogen Bonding Interaction ◽  
Carrier System ◽  
Bonding Interaction

Hydrogen bonding interaction of ascorbic acid with nicotinamide: Experimental and theoretical study

2018 ◽  
Vol 249 ◽  
pp. 9-15 ◽  
Author(s):  
Cuiping Zhai ◽  
Bingbing Hou ◽  
Peng Peng ◽  
Ping Zhang ◽  
Lina Li ◽  
...  
Keyword(s):  
Ascorbic Acid ◽  
Hydrogen Bonding ◽  
Theoretical Study ◽  
Hydrogen Bonding Interaction ◽  
Bonding Interaction
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