Theoretical prediction of the hydrogen-bond basicity pKHB

Lamarche, Olivier J. and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 2002. Theoretical prediction of the hydrogen-bond basicity pKHB. Chemistry-a European Journal 8 (2) , pp. 457-466. 10.1002/1521-3765(20020118)8:2<457::AID-CHEM457>3.0.CO;2-5

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Abstract

Ab initio and DFT calculations on around 65 hydrogen bond or Lewis bases and their complexes with hydrogen fluoride have been performed, and a range of calculated properties from both free bases and complexes correlated with pKHB, an experimental scale of hydrogen-bond basicity. For the entire range of bases, we found that the hydrogen-bond binding Gibbs free energy computed at the B3LYP/6-31+G(d,p) level of theory linearly correlated with pKHB. Further improvements in the correlation and prediction of pKHB were possible with a non-linear fit by considering the hydrogen bonding Gibbs free energy of another possible stereoisomeric 1:1 complex and/or that of a linear 2:1 complex, which included a second hydrogen fluoride.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Uncontrolled Keywords:	basicity ; density functional calculations ; Gibbs free energy ; hydrogen bonds ; statistics
Publisher:	WileyBlackwell
ISSN:	0947-6539
Last Modified:	17 Oct 2022 08:55
URI:	https://orca.cardiff.ac.uk/id/eprint/1455

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