Reaction mechanisms and kinetics of the iminovinylidene radical with NO: Ab initio study

摘要: The nitric oxide (NO) is a notorious compound for polluting environment. Recent year, removing from the atmosphere becomes focus of investigation. In our work, we study iminovinylidene (HNCC) radical reacted with NO molecule. mechanism and kinetic reaction HNCC molecule investigated via considering possible channels N O atoms attacking C based on high level ab initio molecular orbital calculations in conjunction variational TST RRKM calculations. species involved have been optimized at B3LYP/6-311++G(3df,2p) their single-point energies are refined by CCSD(T)/aug-cc-PVQZ//B3LYP/6-311++G(3df,2p) method. calculated potential energy surfaces indicated that energetically most favorable channel + was predicted to be formation HNC+CNO (P8) product addition atom head orientation. To rationalize scenario results, also employ Fukui functions HSAB theory seek explanation. addition, rate constants were using VariFlex code, results show total coefficient, k total, Ar pressure 760 Torr can represented an equation: = 6.433 × 10−11 T 0.100 exp(0.275 kcal mol−1/RT) 298–3000 K, units cm3 molecule−1 s−1.