化学学报 ›› 1979, Vol. 37 ›› Issue (3): 161-166. 上一篇    下一篇

论文

二甲苯异构体及其质子络合物的量子化学计算

游效曾, 李重德, 包家伟   

  1. 南京大学化学系络合物研究所
  • 投稿日期:1978-01-24 发布日期:2013-06-03

THE QUANTUM CHEMICAL CALCULATIONS OF ISOMERIC XYLENES AND THEIR PROTONATED-COMPLEXES

YOU XIAO-ZENG, LI TSUNG-DE, BAO JIA-WEI   

  1. Coordination Chemistry Institute, Chemistry Department, Nanjing University
  • Received:1978-01-24 Published:2013-06-03

利用量子化学的CNDO/2法对一系列二甲苯异构体及其质子络合物进行了计算,结果表明,它们的稳定性具有下列次序:定域σ-络合物>定域π-络合物>二甲苯异构体>CH3离域π络合物并且进一步阐明了二甲苯异构体的异构化能、电离能、酸碱性、质子亲合势、亲电子反应等物理化学性质以及间二甲苯在酸性催化剂中的异构化机理。

Semiempirical CNDO/2 oaloulations have been oarried out for isomerio xylenes and their protonated-complexes.The results indicate that the stabilities of these compounds are of the following order: looalised σ-complex >localised π-complex >Isomeric aylenes >CH3 delocalised π-complex.Interpretations are given for the physical and ohemical properties of xylenes, such as isoinerio energy, ionization potential, acidity and basioity, proton affinity,eleotrophilic reaction, as well as the mechanism of isomerisation of m-xylene on acidic catalyst.