engleski

Computational study of the isomerization of silyl-substituted vinyl cations

The aim of this work is to explore the part of the potential energy surfaces of silyl-substituted vinyl cations Me3SiC2RH+ (R = H, Me, SiMe3), which includes vinyl and silaallyl isomers and related transition structures, by quantum-chemical calculations. Our investigation has shown some new characteristics of these potential energy surfaces, not previously observed for H3SiC2H2+, which include new structural isomers (minima) and strong dependence of calculation method and/or basis set used.

silyl-substituted vinyl cations; isomerization; potential energy surface

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