Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The structure of silacarbonyl ylide in the singlet gound state is obtained by ab initio quantum chemical calculations. This proves the recent experimental observation of silacarbonyl ylide by the photolysis of oxasilitane [W. Ando, K. Hagiwara, and A. Sekiguchi, Organometallics 6, 2270 (1987)]. The dynamic stability of the silacarbonyl ylide is studied by the TCSCF/3-21G(*) method. The second-order Jahn-Teller effect is examined in connection with the active role of frontier orbitals. Configuration analysis is used to clarify characteristic electronic structure of the silylene-carbonyl interaction.
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