Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (1): 56-61. Previous Articles     Next Articles

Original Articles

几个硫-叶立德反应机理的量子拓扑研究

曾艳丽;郑世钧;孟令鹏   

  1. 河北师范大学计算量子化学研究所
  • 发布日期:2001-01-15

Quantum topological analysis of two S-ylide reactions

Zeng Yanli;Zheng Shijun;Meng Lingpeng   

  • Published:2001-01-15

MPS(FC)6-311+ +G(d,p) calculations were carried out for S-ylide and S-ylide-like radical reaction paths. The geometry structures of the intermediates, the transition states and the products were optimized and IRC calculations were employed. We emphasize on the investigation of the topological properties of the two reactions. The changing trends of the chemical bonds were discussed. The energy transition states (ETS) and the structure transition states (STS) of the two reactions were found. The △ type topological structure were formed in the STS, not in the ETS.

Key words: REACTION MECHANISM, TOPOLOGY, TRANSITION STATE THEORY

CLC Number: