THE THEORETICAL STUDY OF THE TRANSITION STATE OF THE REACTION H_2C=N=N—■H_2 AND ITS REACTION PATH

• 作 者: 程寒松 唐敖庆
• 机 构: Institute of Theoretical Chemistry, Jilin University. Chungchun,Institute of Theoretical Chemistry,
• 出 处: Science in China,Ser.B
• 发表日期: 1988年04期
• 关键词: symmetry conserved vibrational isomers reactant admitted carefully interested Nu

By means of energy gradient, the optimized geometries of diazomethane, diazirine and the transitionstate of the unimolecular reaction are discussed on the ground potential energy surface calculated byMINDO/3 SCF method. The nine vibrational normal modes in the transition state and the reaction pathcalculated with Fukui’s IRC equation are also studied. The symmetry of the C_s point group of thereaction system is conserved throughout the reaction path. The MO correlation diagram shows that thisunimolecular reaction is symmetry admitted.

By means of energy gradient, the optimized geometries of diazomethane, diazirine and the transition state of the unimolecular reaction are discussed on the ground potential energy surface calculated by MINDO / 3 SCF method. The nine vibrational normal modes in the transition state and the reaction pathcalculated with Fukui’s The symmetry of the C_s point group of thereaction system is conserved throughout the reaction path. The MO correlation diagram shows that this unimolecular reaction is symmetry admitted.