MNDO CALCULATIONS OF BOND STRENGTHS IN ALKANES

Authors
KHURSAN SL
Citation
Sl. Khursan, MNDO CALCULATIONS OF BOND STRENGTHS IN ALKANES, Reaction kinetics and catalysis letters, 51(1), 1993, pp. 95-99
Citations number
6
Categorie Soggetti
Chemistry Physical
Journal title
Reaction kinetics and catalysis letters → ACNP
ISSN journal
01331736
Volume
51
Issue
1
Year of publication
1993
Pages
95 - 99
Database
ISI
SICI code
0133-1736(1993)51:1<95:MCOBSI>2.0.ZU;2-L
Abstract
MNDO method was used to calculate 22 values of C-H bond strengths in a lkanes of various structures. Results of calculation were shown to be in good agreement with the experiment. The average absolute error of c alculation (without tert-butyl and cyclobutyl groups) was 1.3 kcal/mol and was comparable with experimental error of C-H bond strength deter mination.