A theoretical study of the (NCO)-N-2 + (N2H)-N-2 reaction

作者：Xiang Tiancheng^*; Zhao Yanru; Xu Jingli; Hu Chaopeng

来源：Journal of Molecular Structure (Theochem), 2010, 958(1-3): 10-14.

DOI：10.1016/j.theochem.2010.07.019

• DFT calculations
• Reaction mechanism
• NCO radical
• HN2 radical

The singlet and triplet potential surfaces of the (NCO)-N-2 + (N2H)-N-2 reaction have been investigated at the B3LYP/6-311G (d,p) level. The single-point energy calculations are performed at the high-level CCSD (T)/6-311G (d,p) for more accurate energy values. DFT calculations reveal the reaction mechanism to be mainly a barrierless addition of (NCO)-N-2 to (N2H)-N-2 leading to an intermediate (1)im3 (OCN-N2H) on the singlet potential surface. The adduct (1)im3 goes through an H shift from N2H to NCO, forming the product of HNCO and N-2. Due to the higher barrier of initial association, the reaction is more difficult on the triplet potential surface.

• 出版日期2010-10-30
• 单位许昌学院