| 芳基三氮烯类分子的构象和分子轨道研究 |
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| 引用本文： | 吴静,朱敏慧,叶学其.芳基三氮烯类分子的构象和分子轨道研究[J].物理化学学报,1993,9(1):134-136. |
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| 作者姓名： | 吴静 朱敏慧 叶学其 |
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| 作者单位： | The Institute of Electronics, Academia Sinica, Beijing 100080; Graduate School, Academia Cinica, Beijing 100039 |
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| 摘 要： | 自1955年发现1-苯基-3.3-二甲基三氮烯类化合物具有抑止肿瘤的效应以来,不少作者对它的定量构效关系(QSAR)作了研究.这些研究提出了一些比较明确的看法:该类化合物的疏水性是必要的;在氮原子上的两个烷基中至少有一个应该是甲基;药性随另一基团R 的增大而减弱;苯基用其它杂环取代,抗癌药性的区别不明显;抑止肿瘤的过程是烷基化的作用;抗癌性和致癌性常伴随在一起.
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| 关 键 词： | 芳基三氮烯 构象能 分子轨道 |
| 收稿时间： | 1991-06-20 |
| 修稿时间： | 1992-07-16 |
CONFORMATIONAL STUDIES BY MOLECULAR ORBITALS METHODS ON THE PHENYL-TRIAZENES |
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| Wu Jing Zhu Minhui.CONFORMATIONAL STUDIES BY MOLECULAR ORBITALS METHODS ON THE PHENYL-TRIAZENES[J].Acta Physico-Chimica Sinica,1993,9(1):134-136. |
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| Authors: | Wu Jing Zhu Minhui |
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| Institution: | The Institute of Electronics, Academia Sinica, Beijing 100080; Graduate School, Academia Cinica, Beijing 100039 |
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| 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. |
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| Keywords: | Phenyl-tri-azenes Conformational energy Molecular orbitals |
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