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Complementary nature of hydrogen bond basicity and acidity scales from electrostatic and atoms in molecules properties

Lamarche, Olivier J. and Platts, James Alexis 2003. Complementary nature of hydrogen bond basicity and acidity scales from electrostatic and atoms in molecules properties. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 5 (4) , pp. 677-684. 10.1039/B210210B

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Abstract

DFT calculations over 120 hydrogen bond bases/acids and their complexes with hydrogen fluoride/hydrogen cyanide have been performed. By using properties computed at the B3LYP/6-31+G(d,p) level of theory as predictors of ∑βH2/∑αH2 in multivariate analysis, the overall hydrogen bond scale can be regarded as a composite descriptor made of an electrostatic term (by using minimum/maximum electrostatic potential values on the 0.001 au isodensity contour surface of the isolated base/acid) and of an overlap term (by using energy density values calculated at the bond critical point of 1∶1 HF/NCH complexes). These models underline the complementarity between the two overall hydrogen bond scales, and, for the first time, make accurate predictions for multi-functional bases/acids.

Item Type: Article
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Last Modified: 04 Jun 2017 02:50
URI: http://orca-mwe.cf.ac.uk/id/eprint/12520

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