A theoretical study on the potential energy surface of the 3C2+NO2 reaction

Abstract For reducing the pollution air NO 2 , an attempt is made to reveal the possible reaction mechanism of the reaction 3 C 2 +NO 2 . The doublet potential energy surface, in which 4 isomers and 9 transition states are involved, is worked out by the ab initio MO calculations at the G2(B3LYP/MP2/CC) level of theory. It is shown that the main pathway of the 3 C 2 +NO 2 reaction involves the attack of the N-atom of the NO 2 molecule on the C-atom of the radical 3 C 2 first to form the adduct isomer 1 CCN(O)O, followed by the O-shift to give the isomer 2 OCCNO, and then to the main products P 1 CO+CNO. Alternatively, the isomer 2 can be converted, via another O-shift, to the isomer 3 OC(O)CN, and then it leads to the minor products P 2 CO 2 +CN or P 3 CO+NCO. The products P 4 3 CCO+NO, which can be produced by the direct O-extrusion, possess even less competitive abilities.