Interpretation of hydrogen bonding in the weak and strong regions using conceptual DFT descriptors

The Journal of Physical Chemistry. a
Alimet Sema OzenP Geerlings

Abstract

Hydrogen bonding is among the most fundamental interactions in biology and chemistry, providing an extra stabilization of 1-40 kcal/mol to the molecular systems involved. This wide range of stabilization energy underlines the need for a general and comprehensive theory that will explain the formation of hydrogen bonds. While a simple electrostatic model is adequate to describe the bonding patterns in the weak and moderate hydrogen bond regimes, strong hydrogen bonds, on the other hand, require a more complete theory due to the appearance of covalent interactions. In this study, conceptual DFT tools such as local hardness, eta(r) and local softness, s(r), have been used in order to get an alternative view on solving this hydrogen-bonding puzzle as described by Gilli et al. [J. Mol. Struct. 2000, 552, 1]. A series of both homonuclear and heteronuclear resonance-assisted hydrogen bonds of the types O-H...N, N-H...O, N-H...N, and O-H...O with strength varying from weak to very strong have been studied. First of all, DeltaPA and DeltapK(a) values were calculated and correlated to the hydrogen bond energy. Then the electrostatic effects were examined as hard-hard interactions accessible through molecular electrostatic potential, natu...Continue Reading

Citations

May 6, 2009·Angewandte Chemie·Hans-Jörg Schneider
Nov 28, 2008·Journal of Computational Chemistry·Johannes SchwöbelGerrit Schüürmann
Nov 3, 2016·Chemistry : a European Journal·Kamran T Mahmudov, Armando J L Pombeiro
Aug 7, 2007·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Pablo SanzJosé Elguero
Nov 30, 2007·Journal of Computational Chemistry·Miquel Torrent-SucarratPaul Geerlings
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Jan 23, 2010·Physical Chemistry Chemical Physics : PCCP·M Torrent-SucarratP Geerlings
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Aug 22, 2009·The Journal of Physical Chemistry. a·Johannes SchwöbelGerrit Schüürmann
May 11, 2011·The Journal of Physical Chemistry. a·Usha ViswanathanScott M Auerbach
Nov 20, 2012·The Journal of Physical Chemistry. a·Claudia G Giribet, Martín C Ruiz de Azúa

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