THEORETICAL-STUDY OF THE ADDITION OF SIF2 AND SICL2 TO ETHYLENE

Authors
GORDON MS NELSON W
Citation
Ms. Gordon et W. Nelson, THEORETICAL-STUDY OF THE ADDITION OF SIF2 AND SICL2 TO ETHYLENE, Organometallics, 14(2), 1995, pp. 1067-1069
Citations number
20
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Inorganic & Nuclear
Journal title
Organometallics → ACNP
ISSN journal
02767333
Volume
14
Issue
2
Year of publication
1995
Pages
1067 - 1069
Database
ISI
SICI code
0276-7333(1995)14:2<1067:TOTAOS>2.0.ZU;2-H
Abstract
The additions of SiF2 and SiCl2 to ethylene have been studied using fo urth order perturbation theory and the 6-311G(d,p) basis set at geomet ries determined with second order perturbation theory. In contrast wit h earlier calculations on the analogous SiH2 addition, found to procee d with no barrier, barrier heights of 18.4 and 4.5 kcal/mol are predic ted for the fluoro- and chlorosilylenes, respectively. These results a re interpreted in terms of the net energetics, ring strain, and orbita l properties.