scholarly journals Intermolecular Hydrogen Bond Involving a π Base as the Proton Acceptor. VI. Hydrogen Bonding of Phenols and Naphthols to Aromatic Hydrocarbons. Entropy Anomaly and the Role of Charge-Transfer

1969 ◽  
Vol 42 (11) ◽  
pp. 3254-3258 ◽  
Author(s):  
Zen-ichi Yoshida ◽  
Nobuyuki Ishibe
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Aromatic Hydrocarbons ◽  
Intermolecular Hydrogen Bond ◽  
Proton Acceptor

Hydrogen bonding from a valence bond theory perspective: the role of covalency

2018 ◽  
Vol 20 (32) ◽  
pp. 20963-20969 ◽  
Author(s):  
Coleen T. Nemes ◽  
Croix J. Laconsay ◽  
John Morrison Galbraith
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Bond Energy ◽  
Valence Bond ◽  
Hydrogen Bond Energy ◽  
Valence Bond Theory ◽  
Bond Theory

Valence bond structures that explicitly include charge transfer account for more than 50% of hydrogen bond energy.

Nature and role of the weak intermolecular bond in enantiomeric conformations of H2O2–noble gas adducts: a chiral prototypical model

2021 ◽  
Author(s):  
Alan Leone de Araujo Oliveira ◽  
Luiz Guilherme Machado de Macedo ◽  
Yuri Alves de Oliveira Só ◽  
João Batista Lopes Martins ◽  
Fernando Pirani ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Noble Gas ◽  
Intermolecular Hydrogen Bond ◽  
Intermolecular Bond ◽  
Prototypical Model ◽  
Weak Intermolecular Hydrogen Bond

The role and nature of the weak intermolecular bond in the H2O2–noble gas enantiomeric conformations are presented. Charge transfer associated with the formation of a weak intermolecular hydrogen bond tends to stabilize the cis-barrier conformation.

scholarly journals Density Functional Theory (DFT) and Natural Bond Orbital (NBO) Analysis of Intermolecular Hydrogen Bond Interaction in "Phosphorylated Nata De Coco - Water"

2018 ◽  
Vol 18 (1) ◽  
pp. 173 ◽  
Author(s):  
Sitti Rahmawati ◽  
Cynthia Linaya Radiman ◽  
Muhamad Abdulkadir Martoprawiro
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Intermolecular Hydrogen Bond ◽  
Lone Pair ◽  
Basis Set ◽  
Proton Acceptor ◽  
Functional Theory

This study aims to study the conformation, the hydrogen bond network, and the stabilities of all the possible intermolecular interactions in phosphorylated nata de coco membrane with water (NDCF-(H2O)n, n = 1-5). Analysis of natural bond orbital (NBO) was performed to measure the relative strength of the hydrogen bonding interactions, charge transfer, particularly the interactions of n-σ * O-H and to take into account the effect on the stabilities of the molecular structure. All calculation were performed using density functional theory (DFT) method, at B3LYP functional level of theory and 6-311 G** basis set. The charge transfer between the lone pair of a proton acceptor to the anti-bonding orbital of the proton donor provides the substantial to the stabilization of the hydrogen bonds. Interaction between NDCF and (H2O)5 was strongest with the stabilization energy of 37.73 kcal/mol, that indicate the ease of donating lone pair electrons. The contributions of each hydrogen bond to the stability of the complex have been analyzed.

Interaction of Gold Atom with Clusters of Water: Few Computational Mise-En-Scènes with Hydrogen Bonding Motif

2008 ◽  
Vol 73 (11) ◽  
pp. 1457-1474 ◽  
Author(s):  
Eugene S. Kryachko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Model ◽  
Photoelectron Spectroscopy ◽  
Water Clusters ◽  
Gold Atom ◽  
Proton Acceptor ◽  
Anion Photoelectron Spectroscopy ◽  
Relationship Of ◽  
First Time

The present work outlines the fair relationship of the computational model with the experiments on anion photoelectron spectroscopy for the gold-water complexes [Au(H2O)1≤n≤2]- that is established between the auride anion Au- and water monomer and dimer thanks to the nonconventional hydrogen bond where Au- casts as the nonconventional proton acceptor. This work also extends the computational model to the larger complexes [Au(H2O)3≤n≤5]- where gold considerably thwarts the shape of water clusters and even particularly breaks their conventional hydrogen bonding patterns. The fascinating phenomenon of the lavish proton acceptor character of Au- to form at least six hydrogen bonds with molecules of water is computationally unveiled in the present work for the first time.

The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance

1999 ◽  
Vol 5 (12) ◽  
pp. 3581-3594 ◽  
Author(s):  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt ◽  
Jaap G. Snijders ◽  
Evert Jan Baerends
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Base Pairs ◽  
Dna Base ◽  
Dna Base Pairs
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