Lamarche, Olivier J. and Platts, James Alexis ![]() |
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 |
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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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