Theoretical study on Reaction Mechanism of methylene amidogen H2CN with OH radical

Abstract

Abstract We performed the theoretical potential energy surface investigation on the mechanism of H2CN + OH at the CCSD(T)/6-311++G(2df, p), G3B3, CCSD(T)/aug-cc-pVTZ and CCSD(T)/aug-cc-pVQZ single-point levels using the B3LYP/6-31++G(d, p), BH&HLYP/6-31++G(d, p), and QCISD/6-311++G(d, p) optimized geometrie. We found that two reaction channels were feasible: 1) the quasi hydrogen abstraction of H2CN by OH to form product HCN + H2O via NC(H)H…OH, and 2) the addition elimination to form HCN + H2O.