Skip to main content
Article
Theoretical Studies of Three-Membered Ring Compounds Y2H4X (Y = C, Si; X = CH2, NH, O, SiH2, PH, S)
Journal of the American Chemical Society (1989)
  • Jerry A. Boatz
  • Mark S. Gordon
Abstract

The heats of formation of the three-membered ring compounds Y 2H4X (Y = C, Si; X = CH2, NH, 0, SiH2, PH, S) and the thermodynamics of the insertion reactions X+ YH2=YH2 -- c-Y2H4X are predicted by using MP2/6-31G(d) energies at the 6-31G(d) geometries. Bent bond lengths are calculated by tracing the path of maximum electron density connecting two nuclei, with the 6-31G(2d) basis set at the 6-31G(d) structures. The short Si-Si internuclear distances in Si2H4X (X = CH2, NH, 0, PH, S) apparently are the result of severe bond bending rather than significant 1r character in the Si-Si bonds.

Disciplines
Publication Date
April, 1989
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 93 (1989): 3025, doi:10.1021/j100345a031. Copyright 1989 American Chemical Society.
Citation Information
Jerry A. Boatz and Mark S. Gordon. "Theoretical Studies of Three-Membered Ring Compounds Y2H4X (Y = C, Si; X = CH2, NH, O, SiH2, PH, S)" Journal of the American Chemical Society Vol. 93 Iss. 8 (1989)
Available at: http://works.bepress.com/mark_gordon/79/