Skip to main content
Article
Structure and Bonding in Cycloalkanes and Monosilacycloalkanes
Journal of the American Chemical Society (1988)
  • Jerry A. Boatz
  • Mark S. Gordon
  • Richard L. Hilderbrandt
Abstract

The structural parameters and vibrational frequencies are predicted for the cycloalkanes C.H2• and silacycloalkanes SiC,_1H2n, n = 3-6, using the 3-21G* basis set and SCF wave functions. Bent bond lengths are predicted by tracing the paths of maximum electron density connecting atomic centers. Strain energies and heats of formation are predicted for these compounds and some smaller acyclic alkylsilanes by using MP2/6-31G(d) energies at the 3-21G* geometries and the appropriate homodesmic reactions.

Disciplines
Publication Date
January, 1988
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 110 (1988): 352, doi:10.1021/ja00210a005. Copyright 1988 American Chemical Society.
Citation Information
Jerry A. Boatz, Mark S. Gordon and Richard L. Hilderbrandt. "Structure and Bonding in Cycloalkanes and Monosilacycloalkanes" Journal of the American Chemical Society Vol. 110 Iss. 2 (1988)
Available at: http://works.bepress.com/mark_gordon/65/