Ab initio quantum chemical studies of reaction mechanism for triplet CH2 with CN radical

摘要

A detailed ab initio quantum chemical investigation of the potential energy surface at the G2MP2 level of theory about the association reaction of CH2 with CN and the subsequent isomerization and dissociation reactions is reported. CH2CN (IMI) is the direct and the most stable product of the reaction between triplet CH2 and CN radicals. A total of 12 isomers and 17 transition states linking them are identified and characterized on the potential energy surfaces. The isomers and their rearrangement reactions are conveniently divided into three classes: those with CCN and CNC-chain and CCN-cycle backbones. Among them the CCN-chain isomers are generally the most stable, followed by the CNC-chain molecules, with the CCN-cycle molecules being least stable. The potential energy surface drawn according to the, relative energies gives the particular reaction mechanism for triplet CH2 with CN. (C) 2004 Elsevier B.V. All fights reserved.