Evaluation of a combined quantum chemical method used in calculating O-H bond dissociation enthalpy

Citation
Ym. Sun et al., Evaluation of a combined quantum chemical method used in calculating O-H bond dissociation enthalpy, CHIN J CHEM, 19(7), 2001, pp. 657-661
Citations number
27
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
CHINESE JOURNAL OF CHEMISTRY
ISSN journal
1001-604X → ACNP
Volume
19
Issue
7
Year of publication
2001
Pages
657 - 661
Database
ISI
SICI code
1001-604X(200107)19:7<657:EOACQC>2.0.ZU;2-R
Abstract
O-H bond dissociation enthalpies (BDE) for a variety of substituted phenols were calculated using a combined quantum chemical method. It is found that the calculated O-H BDE correlated well with the recommended values, except for ortho-tert-butyl substituted phenols. For the electron-donating group substituted phenols the calculated O-H BDE are slightly higher than the rec ommended values, however, for the electron-withdrawing group substituted ph enols the calculated O-H BDE are slightly lower than the recommended values .