Acta Phys. -Chim. Sin. ›› 1993, Vol. 9 ›› Issue (01): 134-136.doi: 10.3866/PKU.WHXB19930125

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Conformational Studies by Molecular Orbitals Methods on the Phenyl-Triazenes

Wu Jing; Zhu Min-Hui; Ye Xue-Qi   

  1. The Institute of Electronics, Academia Sinica, Beijing 100080; Graduate School, Academia Cinica, Beijing 100039
  • Received:1991-06-20 Revised:1992-07-16 Published:1993-02-15
  • Contact: Zhu Min-Hui

Abstract: Conformational studies of antitumor drug phenyl-tri-azenes were carried out using MINDO/3 MO method. The conformational energy has been calculated as a function of torsion angles θ_1 and θ_2. The rotation barrier of θ_2 is about ten times as high as θ_1. The original conformation may be play an important role in the antitumor procedure.

Key words: Phenyl-tri-azenes, Conformational energy, Molecular orbitals