The effect of bulky group substitution on the skeleton, geometries, relative energies and the reactivities of silabenzene valence isomers

摘要: Abstract Density functional theory (B3LYP) calculations were performed on the methyl and t-butyl substituted valence isomeric forms of silabenzene. The recently identified 12 minima potential energy surface silabenzene considered. reveal that substitution does not affect skeleton all compounds including unusual structures, V1a V1b, located surface. Similarly, geometric parameters relative energies show negligible differences upon substitutions by Me t-Bu groups except for V1b. Chemical hardness frontier orbital levels are used to assess reactivity change substitution. present study concludes or will have only steric effect therefore, theoretical models employing unsubstituted analogues should adequately describe structural energetic characteristics bulky group silaaromatic compounds.