Quantitative decomposition of resonance‐assisted hydrogen bond energy in β‐diketones into resonance and hydrogen bonding (π‐ and σ‐) components using molecular tailoring and function‐based approaches

2020 ◽  
Vol 41 (13) ◽  
pp. 1285-1298 ◽  
Author(s):  
Andrei V. Afonin ◽  
Alexander V. Vashchenko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Resonance Assisted Hydrogen Bond ◽  
And Function ◽  
Molecular Tailoring

scholarly journals Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach

2006 ◽  
Vol 110 (45) ◽  
pp. 12519-12523 ◽  
Author(s):  
Milind M. Deshmukh ◽  
Shridhar R. Gadre ◽  
Libero J. Bartolotti
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Intramolecular Hydrogen ◽  
Molecular Tailoring

Intramolecular Hydrogen Bond Energy in Polyhydroxy Systems:  A Critical Comparison of Molecular Tailoring and Isodesmic Approaches

2007 ◽  
Vol 111 (28) ◽  
pp. 6472-6480 ◽  
Author(s):  
Milind M. Deshmukh ◽  
Cherumuttathu H. Suresh ◽  
Shridhar R. Gadre
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Critical Comparison ◽  
Intramolecular Hydrogen ◽  
Molecular Tailoring

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.

scholarly journals Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach

2007 ◽  
Vol 111 (42) ◽  
pp. 10885-10885 ◽  
Author(s):  
Milind M. Deshmukh ◽  
Shridhar R. Gadre ◽  
Libero J. Bartolotti
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Intramolecular Hydrogen ◽  
Molecular Tailoring

Evaluation of Interaction Level between Potential Drug and Protein by Hydrogen Bond Energy Calculation

2014 ◽  
pp. 542-555 ◽  
Author(s):  
Ekaterina Tyulkina ◽  
Pavel Vassiliev ◽  
Timur Janovsky ◽  
Maxim Shcherbakov
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Energy Calculation ◽  
Potential Drug ◽  
Hydrogen Bond Energy

Studying the Effect of Site-Specific Hydrophobicity and Polarization on Hydrogen Bond Energy of Protein Using a Polarizable Method

2012 ◽  
Vol 8 (6) ◽  
pp. 2157-2164 ◽  
Author(s):  
Chang G. Ji ◽  
Xudong Xiao ◽  
John Z. H. Zhang
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Hydrogen Bond Energy ◽  
Site Specific

Relation between hydrogen bond energy and total surface energy of some hydrogen bonded liquids

2010 ◽  
Vol 83 (5-6) ◽  
pp. 197-200
Author(s):  
K. Srinivasa Manja ◽  
B. Krishnan ◽  
T. K. Nambinarayanan ◽  
A. Srinivasa Rao
Keyword(s):  
Hydrogen Bond ◽  
Surface Energy ◽  
Bond Energy ◽  
Total Surface Energy ◽  
Hydrogen Bond Energy ◽  
Hydrogen Bonded
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