Intramolecular O-H···O═C hydrogen bond energy via the molecular tailoring approach to RAHB structures

The Journal of Physical Chemistry. a
Danuta Rusinska-Roszak

Abstract

A method for the calculation of the intramolecular hydrogen bond (HB) energy (EHB) by molecular tailoring approach for hydroxycarbonyl aliphatic compounds has been used for compounds with resonance-assisted hydrogen bonding (RAHB). The intramolecular hydrogen bond energies estimated for 229 structures (of 186 compounds) range from 8.2 to 26.3 kcal/mol and show correlation with the geometry descriptors of hydrogen bonds, with the calculated frequencies as well as with topological parameters obtained from the atoms in molecules (AIM) theory. These correlations differ significantly from obtained formerly for saturated nonenolizable structures and prove the special character of the resonance-assisted hydrogen-bonded systems.

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Citations

Nov 3, 2016·Chemistry : a European Journal·Kamran T Mahmudov, Armando J L Pombeiro
Nov 2, 2016·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Steve Scheiner
Nov 15, 2016·Organic & Biomolecular Chemistry·Andrei V AfoninMark V Sigalov
Mar 25, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Danuta Rusinska-Roszak
Jun 14, 2018·Chemical Science·Wilmer E Vallejo NarváezTomás Rocha-Rinza
Aug 18, 2017·Chemistry : a European Journal·Mónica A GordilloManuel N Chaur
Oct 7, 2020·Physical Chemistry Chemical Physics : PCCP·Andrei V Afonin, Danuta Rusinska-Roszak
Oct 23, 2020·The Journal of Chemical Physics·Steve Scheiner
Feb 7, 2021·Journal of Molecular Graphics & Modelling·Pouya KarimiMotahareh Kiyanee-Ghaleno
Mar 17, 2021·Journal of Molecular Graphics & Modelling·Marek Lozynski, Danuta Rusinska-Roszak
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Milind M Deshmukh, Shridhar R Gadre
Jul 25, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·José Manuel Guevara-VelaÁngel Martín Pendás
Apr 20, 2018·The Journal of Physical Chemistry. a·Robert E Rosenberg
Aug 31, 2017·The Journal of Physical Chemistry. a·Daniel T MauneyMichael A Duncan
Sep 14, 2019·The Journal of Physical Chemistry. a·Krzysztof DurkaSergiusz Luliński
Aug 15, 2019·Journal of Chemical Information and Modeling·Christoph A Bauer
Dec 9, 2017·The Journal of Physical Chemistry. a·P DhanishtaN Suryaprakash

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