Acta Chimica Sinica ›› 1979, Vol. 37 ›› Issue (3): 161-166. Previous Articles     Next Articles

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

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.