物理化学学报 >> 1993, Vol. 9 >> Issue (01): 134-136.doi: 10.3866/PKU.WHXB19930125

研究简报 上一篇    下一篇

芳基三氮烯类分子的构象和分子轨道研究

吴静; 朱敏慧; 叶学其   

  1. 中国科学院电子学研究所，北京 100080；中国科大研究生院，北京 100039
  • 收稿日期:1991-06-20 修回日期:1992-07-16 发布日期:1993-02-15
  • 通讯作者: 朱敏慧

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

PDF

2493

赞

关键词: 芳基三氮烯, 构象能, 分子轨道

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