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Ring opening of silacyclobutane

Authors :
Gordon, Mark S.
Barton, Thomas J.
Nakano, Haruyuki
Source :
Journal of the American Chemical Society. Dec 10, 1997, Vol. 119 Issue 49, p11966, 8 p.
Publication Year :
1997

Abstract

Initial cleavage of a ring CC bond to form a trans .CHsub2SiHsub2Chsub2Chsub2. diradical is the most likely route from silacyclobutane to ethylene + silene, according to multiconfigurational self-consistent field wave functions and second order perturbation theory. The trans diradical is predicted to be a minimum on the MCSCF ground state potential energy surface. The addition of dynamic correlation leads to the disappearance of the transition state.

Details

ISSN :
00027863
Volume :
119
Issue :
49
Database :
Gale General OneFile
Journal :
Journal of the American Chemical Society
Publication Type :
Academic Journal
Accession number :
edsgcl.20485817