Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (3): 346.

• Articles • Previous Articles     Next Articles

Applying Molecular Mechanics, Molecular Graphics and Quantum Chemical Methods to Study of Structure and Mechanism of Organic Reagent (Ⅰ)——Conformation of Chromogenic Reagent

LAI Cheng-ming, YUAN Man-xue, TANG Jun   

  1. Department of Chemistry, Nankai University, Tianjin, 300071
  • Received:1991-02-04 Online:1992-03-24 Published:1992-03-24

Abstract: By means of molecular mechanics, molecular graphics and quantum chemical methods, the conformations of some chromogenic reagents such as par, 5-Br and 3,5-di-Br-PADAT, ECRetc have been studied, the rotational potential barrier has been calculated.

Key words: Organic reagent, Conformation, Molecular mechanics

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