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

The doublet potential energy surface for the reactions 3NCN+NO, 3CNN+NO, 1NNO+CN and 2N3+CO is studied at the B3LYP/6-311G(d) and G2M(cc3) (single-point) levels of theory. For the reaction 3NCN+NO, the pathways 3NCN+NO⇌1trans-ONNCN→2cis-ONNCN→1NNO+CN and 3NCN+NO⇌2cis-ONNCN→1NNO+CN are the major pathways. For the reaction 3CNN+NO, the pathway 3CNN+NO⇌3trans-ONCNN→N2+2CNO is the major pathway. For the reaction 1NNO+CN, the pathways 1NNO+CN⇌2cis-ONNCN→3NCN+NO and 1NNO+CN⇌2cis-ONNCN→1trans-ONNCN→3NCN+NO are the major pathways. For the reaction 2N3+CO, the pathways 2N3+CO⇌7trans-OCNNN→N2+2NCO and 2N3+CO⇌7trans-OCNNN→8cis-OCNNN→N2+2NCO 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.