Quantum-chemical calculations on a novel reaction mechanism of CNN with NO

DFT calculations of the possible interaction between CNN and NO was performed at the CCSD(T)/aug-cc-PVTZ//B3LYP/6-31++G(d,p) level. Products P3 (NCO + N2) and P4 (N2O + CN) were the two leading channels with slight energy barriers as compared to the reactants.