Theoretical study of activation of the C–H bond in C_2H_4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase

摘要

Activation of the C–H bonds in C_2H_4 by the group 5 metal atoms have been examined systematically using density function theory (DFT, UB3LYP) with the relativistic effective core potential (ECP) of basis sets (SDD) for V, Nb, Ta and the 6-311++G (3df, 3pd) basis set for C and H. The reaction mechanisms have been explored in detail on sextet, quartet and doublet potential energy surfaces. The process involves an intersystem crossing (ISC) between the quartet and doublet state. We have obtained many minimum energy crossing points (MECPs) using the algorithm in Harvey method. These theoretical results can act as a guide to further theoretical and experimental researches.