摘要
根据甲亚胺(H_2C=NH)1,1-脱氢生成CNH的IRC途径,用ab initio 4-31G基组计算了反应进程中的各点,着重从量子拓扑学的角度讨论了化学键的性质、强度、原子的电子集居等诸拓扑指标的变化,直观、清晰、定量地描述了H(1)—C键断裂,H(1)—H(2)键形成及从母体脱除的协同非同步过程,该方面的研究未见文献报道。
On the bases of IRC path of 1, 1-dehydrogenation of methylenimine, H_2CNH, ab initio(4-31G) calculations on some point of the reaction path were carried out. We pay more attention to the investigation of the changes of quantum topological properties, such as the characteristic and strength of bonds, electronic populations of atoms, etc., from the view point of quantum topology. The result provide a object, distinct and quantitative description for the breakage of H(1)-C, the formation of H(1)—H(2) and the departure of H(1)—H(2) from the parent molecule. The reaction of 1, 1-hydrogenation of methylenimine is cooperative but not synchronous.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1993年第1期7-12,共6页
Acta Chimica Sinica
