Electronic Effects of Substituents on the Reactivity of Silenes: A Computational Analysis

Abstract

Abstract Computational analysis have been carried out to understand the electronic effect of substituents on the reactivity silenes. Three types of reactions viz. (i) dimerization of silenes, (ii) small molecule activation (NH3 and NO) and (iii) isomerization of silene to silylene were taken for the analysis using monosubstituted silenes (RHC=SiH2 and H2C=SiRH) and disubstituted silene (HRC=SiRH) with substituents –CH3, -SiH3, -OH, -CN and –F. It is found that the position of substituent is decisive in C-Si bond polarity as well as the reactivity of silenes and π-donating substituents can significantly control the reactive nature of silenes.