The mechanism of HH σ bond activation catalyzed by VO(1A1/3A′) has been investigated by using density functional theory at the B3LYP/6-311G(2d, p) level and the single-point energy calculations were done at the CCSD/6-311G (2d, p)//B3LYP/6-311G(2d, p) level of theory using the geometries along the minimum energy pathway. According to our calculation results, the different reaction mechanisms were found for the singlet and triplet potential energy surfaces (PESs). Specially, the crossing points (CPs) between the different PESs have been located by means of the intrinsic reaction coordinate approach used by Yoshizawa et al, and corresponding minimum energy CPs that we obtained by the mathematical algorithm proposed by Harvey et al. has also been employed. In addition, the orbital interaction for ion-molecule complexes 1IM1 and 3IM1 have been examined by fragment molecular orbital analysis. Finally, the frontier molecular orbital interaction analysis about 3TS1 and 3TS2 were used to gain useful information about the HH σ bond activation by VO. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
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