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

Full text not available from this repository.

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:	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

Citation Data

Cited 51 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item