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Article
Theoretical Studies of Bond Stretch Isomerism in Silabicyclobutanes
Journal of Physical Chemistry (1989)
  • Jerry A. Boatz
  • Mark S. Gordon
Abstract

The structures and relative energies of the bond stretch isomers of tetrasilabicyclo[l.l.O]butane (1), 1,2,3-trisilabicyclo[ l:l.O]butane (2), and 1,3-disilabicyclo[l.l.O]butane (3) are predicted at the GVB/3-21G* level, with the u and u* bridge bond molecular orbitals correlated in the GVB wave function. The transition-state structure and intrinsic reaction coordinate connecting each pair of bond stretch isomers are calculated. Two transition states joining the bond stretch isomers of 3 are located. The more stable isomer in all three molecules is the one with the longer bridge bond.

Disciplines
Publication Date
April, 1989
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 93 (1989): 2888, doi:10.1021/j100345a009. Copyright 1989 American Chemical Society.
Citation Information
Jerry A. Boatz and Mark S. Gordon. "Theoretical Studies of Bond Stretch Isomerism in Silabicyclobutanes" Journal of Physical Chemistry Vol. 93 Iss. 8 (1989)
Available at: http://works.bepress.com/mark_gordon/85/