Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (9): 1564-1570. Previous Articles     Next Articles

Original Articles

硫叶立德化合物优势构型和键结构的量子拓扑研究

曾艳丽;郑世钧;孟令鹏   

  1. 河北师范大学化学学院计算量子化学研究所,石家庄(050091)
  • 出版日期:2002-09-15 发布日期:2002-09-15

Topological Studies on the C-S Bond of S-Ylide Compounds

Zeng Yanli;Zheng Shijun;Meng Lingpeng   

  1. Institute of Quantum Chemistry at College of Chemistry, Hebei Normal University,Shijiazhuang(050091)
  • Online:2002-09-15 Published:2002-09-15

MP4(SDTQ)/6-311++G(d,p) and B3LYP/6-311++G(d,p) calculations were carried out to optimize the structures of S-ylide compounds. The C-S bond characters were discussed by topological analysis of the electronic density. The following conclusions are drawn: (1) Neither the S-ylide nor the S-ylide-like radical has C_s symmetry. (2) The C-S bond character of S-ylide-like radical is similar to that of S-ylide, there exist π bonds in both types of ylide compounds. However, there are two electrons in the π bond of S-ylide, while there is only one electron in the π bond of S-ylide-like radical. (3) The electron in the π bond of S-ylide-like radical appears mainly near the C atom. It has π(C → S) bond character, therefore it is weaker than the C-S bond in the corresponding product.

Key words: S-ylide, TOPOLOGY, CHEMICAL BONDS, ELECTRON DENSITY, CONFIGURATION

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