DFT study of the reaction of NO2(2A1) with CO(1Σ+) mediated by V+

The mechanism of the reaction of NO2(2A1) + CO(1Σ+) → NO(2Π) + CO2(1Σg+) mediated by V+ has been investigated by means of DFT-UB3LYP/6-311+G(2d) level of theory. The potential energy surfaces (PESs) of [NO2, V]+ and [VO, CO]+ were explored in detail in singlet and triplet with doublet and quartet electronic states. The electron-transfer reactivity of the reaction was analyzed using the two-state model, and the strongly crossing behavior on the transition state (TS) area was shown. Finally, the actions of frontier molecular orbitals in CPs have been illuminated briefly. These theoretical results can act as a guide to further theoretical and experimental researches.