Abstract
AbstractSubstituent effects on the potential energy surface of X2SiSe (X=H, F, Cl, Br, SiH3, and CH3) were investigated by using the B3LYP and QCISD(T) methods. Our theoretical findings suggest that either electronegative or steric effects play a dominant role in determining the relative stability of X2SiSe and XSi–SeX. That is to say, our model calculations indicate that both dihalogen and dibulky substituted silaneselones are more stable than their isomeric silylene species thermodynamically and kinetically. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
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