Evaluation of the intramolecular hydrogen bond enthalpy by means of specialized quantum chemical methods

Pankratov Alexei N.; Shalabay Alexei V.

doi:10.2298/JSC0702151P

Journal of the Serbian Chemical Society (Jan 2007)

Evaluation of the intramolecular hydrogen bond enthalpy by means of specialized quantum chemical methods

Pankratov Alexei N.,
Shalabay Alexei V.

Affiliations

Pankratov Alexei N.: Department of Chemistry, N. G. Chernyshevskii Saratov State University, Saratov, Russia
Shalabay Alexei V.: Department of Chemistry, N. G. Chernyshevskii Saratov State University, Saratov, Russia

DOI: https://doi.org/10.2298/JSC0702151P
Journal volume & issue: Vol. 72, no. 2
pp. 151 – 157

Abstract

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By means of the MNDO/H, I-MNDO, MNDO/HB and MNDO/M methods, the values of the enthalpy of intramolecular hydrogen bond (IHB) formation for series of substances have been computed. The applicability of these methods for a semi-quantitative estimation of the IHB enthalpy in compounds with a planar quasicycle has been shown. .

Published in Journal of the Serbian Chemical Society

ISSN: 0352-5139 (Print); 1820-7421 (Online)
Publisher: Serbian Chemical Society
Country of publisher: Serbia
LCC subjects: Science: Chemistry
Website: http://www.shd-pub.org.rs/index.php/JSCS

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Abstract

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