Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (12): 2012.

• Articles • Previous Articles     Next Articles

Ab Initio Studies on Directing Effects of Electrophilic Substitution for Closo Icosahedral Carboranes

ZOU Jian-Wei, ZHANG Ming-Yu, YU Wei-Zhou, SUN Chia-Chung   

  1. Institute of Theoretical Chemistry, State Key Laboratory of Theoreticaland Computational Chemistry, Jilin University, Changchun 130023
  • Received:1996-09-26 Online:1997-12-24 Published:1997-12-24

Abstract: Icosahedral carboranes C2B10H12, CB11H12- and the derivatives CB11H11Br-were in-vestigated by using ab initio calculations at 6-31G basis set.The analysis of populationdemonstrated that heteroatom Chas meta, para-directing effects and substituent Br is ortho, para-directing in the course of e1ectrophilic substitution of 12-vertex carboranes.Theresults are in good agreement with experimental facts.

Key words: Carborane, Directing effect, Charge population

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