Reaction mechanisms and kinetics for diazomethyl radical with NO: A computational study

Abstract

For the reaction between HCNN and NO, quantum-chemical calculations were performed at the level CCSD(T)/aug-cc-PVQZ//B3LYP/6-311++G(3df,2p), in conjunction with VTST and RRKM theory. Our results indicate that two favorable paths involve the formation of HNCO + N 2 ( P2) and of HCNO + N 2 ( P4). The predicted total rate coefficient, k total, at Ar pressure 760 torr is represented with an equation: k total = 3.88 × 10 −8 T −0.69 exp(−0.58 kcal mol −1/ RT) at T = 298–3000 K, in units of cm 3 molecule −1 s −1. These results may be used for applications of combustion modeling.