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Citation: Wu Jing, Zhu Min-Hui, Ye Xue-Qi. Conformational Studies by Molecular Orbitals Methods on the Phenyl-Triazenes[J]. Acta Physico-Chimica Sinica, ;1993, 9(01): 134-136. doi: 10.3866/PKU.WHXB19930125 shu

Conformational Studies by Molecular Orbitals Methods on the Phenyl-Triazenes

1.
The Institute of Electronics, Academia Sinica, Beijing 100080; Graduate School, Academia Cinica, Beijing 100039

Received Date: 20 June 1991
Available Online: 15 February 1993

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.
- Phenyl-tri-azenes; Conformational energy; Molecular orbitals
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