Words to a problem of multiplicity of carbenelike systems in the external electric fields

Abstract

AbstractA possibility of multiplicity change for carbenelike systems in external electric fields of different configurations on an example of carbene CH2 and silylene SiH2 is considered by using semiempirical INDO approximation and ab initio calculations with 6‐311G**//6‐311G** and 6‐311G**//3‐21G basis sets taking into account the correlation effects on the level of second‐order Møller‐Plesset perturbation theory (MP2). It is shown that, namely, the nonuniformity of the electric field is the factor that determines the multiplicity of carbenelike structures in external electric fields and that may affect the reactivity of carbenes and carbene analogues. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004