Understanding the Hydrogen Bond Using Quantum Chemistry

1996 ◽  
Vol 29 (11) ◽  
pp. 536-543 ◽  
Author(s):  
Mark S. Gordon ◽  
Jan H. Jensen
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemistry

Indirect Nuclear 15N–15N Scalar Coupling through a Hydrogen Bond: Dependence on Structural Parameters Studied by Quantum Chemistry Tools

2013 ◽  
Vol 117 (38) ◽  
pp. 9235-9244 ◽  
Author(s):  
Anežka Křístková ◽  
James R. Asher ◽  
Vladimir G. Malkin ◽  
Olga L. Malkina
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemistry ◽  
Structural Parameters ◽  
Scalar Coupling

Substituent Group Effete on the Geometric Configurations of the Acyclic Ruthenium Bipyridine Imidazole-Cyanide Anion Recognition Systems

2015 ◽  
Vol 1088 ◽  
pp. 322-326
Author(s):  
Sui Qin Li ◽  
Yan Zhi Liu ◽  
Yuan Cheng Zhu ◽  
Ling Ling Lv
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemistry ◽  
Weak Interactions ◽  
Anion Recognition ◽  
Recognition System ◽  
Cyanide Anion ◽  
Geometric Configurations ◽  
Substituent Group ◽  
Recognition Systems ◽  
Computational Level

Substituent group effete; Cyanide anion; Anion recognition; Theoretical computationAbstract. In this paper, the cyanide anion recognition of the [Ru2(bpy)4(mbpibH2)]4+ (mbpibH2 is 1, 3-bis([1, 10]-phenanthroline-[5, 6-d]imidazol-2-yl)- benzene) functional molecular material host based on hydrogen bond weak interactions was discussed by using the quantum chemistry theory and method, the density function Becke, three-parameter, Lee-Yang-Parr, DFT/B3LYP/6-31G*//SDD computational level, especially discussed the geometry structure of the recognition system. The results showed that the substituent group of Ru(bpy)2(mbpibH2) structure moieties have very important role in the recognition of the CN- anion. This study may be helpful for the further design and investigation the [Ru2(bpy)4(mbpibH2)]4+ (mbpibH2 is 1, 3-bis([1, 10]-phenanthroline-[5, 6-d]imidazol-2-yl)- benzene) involving functional molecular derivation receptors with excellent and selective anion recognition functions.

Parallelism in quantum chemistry: Hydrogen bond study in DNA base pairs as an example

1984 ◽  
Vol 26 (S18) ◽  
pp. 601-618 ◽  
Author(s):  
E. Clementi ◽  
G. Corongiu ◽  
J. Detrich ◽  
S. Chin ◽  
L. Domingo
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemistry ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs

Bactericidal Activity and Structural Studies of the Steviol Derivative 17- Hydroxy-16-hydroxyiminobayeran-19-oic Acid

2020 ◽  
Vol 16 (2) ◽  
pp. 96-101
Author(s):  
Sheila Boreiko ◽  
Agnes T.P. Machado ◽  
Júlio C. Stiirmer ◽  
Jorge Iulek ◽  
Marcio Silva
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Quantum Chemistry ◽  
Intramolecular Hydrogen Bond ◽  
Bactericidal Activity ◽  
World Health ◽  
Structural Studies ◽  
Future Studies ◽  
Health Organization ◽  
Intramolecular Hydrogen

Background: According to the World Health Organization (WHO), the routine use of antibiotics has led to the increase of microbial resistance. Thus, the search for new compounds that present antimicrobial activity must be constant. This study reports the bactericidal activity assay of the steviol derivative 17-hydroxy-16-hydroxyiminobayeran-19-oic acid against various bacteria and structural studies by quantum chemistry and molecular dynamics. Methods: Bactericidal activity assays of the steviol derivative 17-hydroxy-16-hydroxyiminobayeran-19- oic acid against Salmonella typhimurium [ATCC 14028], Staphylococcus aureus [ATCC 6538], Bacillus cereus [ATCC 11778], Helicobacter pylori [ATCC 26695], Pseudomonas aeruginosa [ATCC 27853], Escherichia coli [ATCC 25922] and Bacillus subtilis [ATCC 23857] were performed, as well as structural studies by quantum chemistry and molecular dynamics. Results: The results show that the compound exhibits activity towards S. typhimurium, what makes it an interesting compound for future studies on the development of antibiotics against this bacteria. An intramolecular hydrogen bond does not seem to be maintained in solution, therefore, corresponding moieties should be prone to interactions with their surroundings. Conclusions: The results indicate that the title compound exhibits activity towards S. typhimurium, what sums up to similar results from other steviol derivatives and stevioside, thus reinforcing the potential of these compounds for future studies on the development of antibiotics against this bacteria. The potential energy surface for the selected torsion angles and molecular dynamics have revealed that an intramolecular hydrogen bond, though slightly energetically favorable, does not seem to be maintained in solution; therefore, corresponding moieties should be prone to interactions with their surroundings, an important feature in further studies involving inhibitor/drug design from this compound.

The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations

2017 ◽  
Vol 19 (35) ◽  
pp. 24179-24187 ◽  
Author(s):  
Kamal K. Mishra ◽  
Santosh K. Singh ◽  
Paulami Ghosh ◽  
Debashree Ghosh ◽  
Aloke Das
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Quantum Chemistry Calculations ◽  
Gas Phase Spectroscopy

Charge transfer interactions, along with electrostatic and polarization interactions, are important for the strength of hydrogen bonding when poorly electronegative atoms act as hydrogen bond acceptors.

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