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Progress in Chemistry 1997, Vol. 9 Issue (03): 253- Previous Articles   Next Articles

• Review •

Calculational Methods on Transition States of Chemical Reactions

Wang Qinmi;Jiang Hualiang;Chen Kaixian;Tang Yun;Chen Jianzhong;Ji Ruyun   

  1. (Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 200031, China)
  • Received: Revised: Online: Published:
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The transition state plays an important role in mechanism research of chemical reactions, but it is hard to determine experimentally. Recently, some quantum chemical and molecularm echanicalm ethods have been developed and it is possible to calculate the structures of transition states. These methods are reviewed and examined in detail.

Key words: transition states, quantum chemistry, molecular mechanics

CLC Number: 

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