| 〔1,3〕同面迁移过程中的分子轨道界面图 |
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| 引用本文： | 李平,郭承育,陈志行.〔1,3〕同面迁移过程中的分子轨道界面图[J].青海师范大学学报(自然科学版),1988(3). |
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| 作者姓名： | 李平 郭承育 陈志行 |
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| 作者单位： | 青海师范大学，青海师范大学，中山大学 |
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| 摘 要： | 采用唐敖庆提出的HMO模型.算得1,3]б同迁移过程中分子轨道能量及系数随反应坐标变化.但对反应坐标入=0.5时出现的偶然简并性相应的前线轨道,采用陈志行等的系数.对过渡态的分子几何,采用MNDO全几何优化计算结果.加上其它分子几何及原子轨道补充暇设.绘制了反应过程中分子轨道界面图.
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| 关 键 词： | σ迁移 反应坐标 分子轨道 界面图 |
CONTOURS OF THE MOLECULAR ORBITALES IN THE PROCESSES OF SUPRAFACIAL [1,3]-SIGMATROPIC TRANSITION |
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| Li Ping,Guo Chengyu,Chen Zhixing,Qinghai Noimal University Zhongshan University.CONTOURS OF THE MOLECULAR ORBITALES IN THE PROCESSES OF SUPRAFACIAL [1,3]-SIGMATROPIC TRANSITION[J].Journal of Qinghai Normal University(Natural Science Edition),1988(3). |
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| Authors: | Li Ping Guo Chengyu Chen Zhixing Qinghai Noimal University Zhongshan University |
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| Abstract: | ABSTRACTS The Mo energies and coeffients versus the reaction coordinate of supra racial 1, 3-sigmatrclpic transition processes are calculated by using Tang'S HMO models' For the degenerate frontier orbitals in the transition state, the coefficients provided by Chen Zhixing. The geometry of the transition state is calcutated by MNDO geometry optimization. with additional postulates about the molecular geometries and atomic orbitals, the contours of the molecular orbitals in the reaction processes are plotted. |
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| Keywords: | Sigmatropic transiton Reaction coordinate Molecular orbitals Contours |
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