Article
Theoretical Studies of Silabicyclobutanes and Silacyclobutenes, CnSi4-nH6 (n = 0-4)
Journal of Physical Chemistry
(1988)
Abstract
The geometries of the silicon-substituted bicyclobutanes and cyclobutenes c.Si4-.H6 are predicted by using the 3-21G(d) basis set and SCF wave functions. Strain energies and heats of formation are predicted by using MP2/6-31G(d) energies in conjunction with the appropriate homodesmic reactions. Bent bond lengths are calculated by tracing the path of maximum electron density connecting two nuclei, with the 6-31 G(2d) basis set at the 3-21 G(d) structures.
Disciplines
Publication Date
June, 1988
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 92 (1988): 3037, doi:10.1021/j100322a005. Copyright 1988 American Chemical Society.
Citation Information
Jerry A. Boatz and Mark S. Gordon. "Theoretical Studies of Silabicyclobutanes and Silacyclobutenes, CnSi4-nH6 (n = 0-4)" Journal of Physical Chemistry Vol. 92 Iss. 11 (1988) Available at: http://works.bepress.com/mark_gordon/70/