
Article
Theoretical Studies of the Metallacyclopropenes c-[MX2C2H2] (M = C, Sl, Ge, Sn; X = H, F)
Journal of Physical Chemistry
(1990)
Abstract
The geometries of the metallacyclopropenes c-[MX 2C2H2] (M = C, Si, Ge, Sn; X= H, F) are predicted by using the 3-21G(d) basis set and SCF wave functions. The nature of the ring bonding is investigated via analysis of the total electron density and is found to have little or no 11'-complex character. As a further probe of the electronic structure, bent bond lengths and intrinsic vibrational frequencies are computed. The classical barrier heights and the thermodynamics of the reaction MX 2 + HC==CH-- c-[MX 2C2H2] are predicted by using MP2/3-21G(d) energies.
Disciplines
Publication Date
July, 1990
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 94 (1990): 5488, doi:0.1021/j100377a013. Copyright 1990 American Chemical Society.
Citation Information
Jerry A. Boatz, Mark S. Gordon and Lawrence R. Sita. "Theoretical Studies of the Metallacyclopropenes c-[MX2C2H2] (M = C, Sl, Ge, Sn; X = H, F)" Journal of Physical Chemistry Vol. 94 Iss. 14 (1990) Available at: http://works.bepress.com/mark_gordon/95/