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

Add time:08/25/2019    Source:sciencedirect.com

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 + N2 (P2) and of HCNO + N2 (P4). The predicted total rate coefficient, ktotal, at Ar pressure 760 torr is represented with an equation: ktotal = 3.88 × 10−8T−0.69 exp(−0.58 kcal mol−1/RT) at T = 298–3000 K, in units of cm3 molecule−1 s−1. These results may be used for applications of combustion modeling.

► Ab initio calculations in conjunction with variational TST and RRKM theory for the reaction mechanisms between HCNN and NO was performed at the CCSD(T)/aug-cc-PVQZ//B3LYP/6-311++G(3df,2p) level. ► Our results indicate that two favorable paths involve the formation of HNCO + N2 (P2) and of HCNO + N2 (P4). ► The predicted total rate constants, ktotal, at a 760 torr Ar pressure can be represented by the equation: ktotal = 3.88 × 10−8 T−0.69 exp(−0.58 kcal mol-1/RT) at T = 298–3000 K, in units of cm3 molecule−1 s−1.

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