Quantum mechanical studies on the potential energy surface of the reactions 3NCN/3CNN+NO, 1NNO+CN and 2N3+CO

Abstract The doublet potential energy surface for the reactions 3 NCN+NO, 3 CNN+NO, 1 NNO+CN and 2 N 3 +CO is studied at the B3LYP/6-311G(d) and G2M(cc3) (single-point) levels of theory. For the reaction 3 NCN+NO, the pathways 3 NCN+NO⇌ 1 trans -ONNCN→ 2 cis -ONNCN→ 1 NNO+CN and 3 NCN+NO⇌ 2 cis -ONNCN→ 1 NNO+CN are the major pathways. For the reaction 3 CNN+NO, the pathway 3 CNN+NO⇌ 3 trans -ONCNN→N 2 + 2 CNO is the major pathway. For the reaction 1 NNO+CN, the pathways 1 NNO+CN⇌ 2 cis -ONNCN→ 3 NCN+NO and 1 NNO+CN⇌ 2 cis -ONNCN→ 1 trans -ONNCN→ 3 NCN+NO are the major pathways. For the reaction 2 N 3 +CO, the pathways 2 N 3 +CO⇌ 7 trans -OCNNN→N 2 + 2 NCO and 2 N 3 +CO⇌ 7 trans -OCNNN→ 8 cis -OCNNN→N 2 + 2 NCO are the major pathways. In addition, the quartet potential energy surface for these reactions is also considered, but no favorable pathways can be found on it.