Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (1): 7-12. Previous Articles     Next Articles

Original Articles

甲亚胺1,1-脱氢反应途径的量子拓扑研究

蔡新华;孟令鹏;郑世钧;陈彬;赵成大   

  1. 河北师范学院化学系;东北师范大学化学系
  • 发布日期:1993-01-15

Quantum topological study on the reaction path of 1,1-dehydrogenation of methylenimine

CAI XINHUA;MENG LINGPENG;ZHENG SHIJUN;CHEN PING;ZHAO CHENGDA   

  • Published:1993-01-15

The IRC path on the hypersurface of the title reaction of H(1)CH(2)=NH (I), to give :C=NH, is found and the ab initio (4-31G) calcns. of the change in quantum topolog. properties (e.g., the characteristics and strengths of bonds, electronic populations of atoms, etc.) provide a quant. description of the H(1)-C bond cleavage, the formation and departure of H(1)-H(2) from I. The title reaction is cooperative but not synchronous.

Key words: QUANTUM CHEMISTRY, CHEMICAL BONDS, ELECTRON DENSITY, AB INITIO CALCULATION, MATRICES, TOPOLOGY, IMINE, METHANAMINE

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