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

Lamarche, Olivier J. and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 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:	18 Oct 2022 13:09
URI:	https://orca.cardiff.ac.uk/id/eprint/12520

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