| 类卡宾H2C=CLiF的构型及其异构化 |
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| 引用本文： | 王秉泽,许临晓,邓从豪. 类卡宾H2C=CLiF的构型及其异构化[J]. 化学学报, 1988, 46(12): 1161-1167 |
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| 作者姓名： | 王秉泽 许临晓 邓从豪 |
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| 作者单位： | 山东大学化学系;复旦大学化学系 |
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| 摘 要： | 本文用解析梯度和RHF/STO-3G方法研究了锂卤类卡宾H2C=CLiF势能面的主要特征, 得到了四种平衡构型及其异构化的过渡态构型. 平衡构型的能量按三元环构型、四元环构型、σ-配合物构型和p-配合物构型的顺序递增. 文中分析了各构型的特点, 给出了偶极矩、电荷分布和前线分子轨道, 并对该类卡宾的化学反应性质进行了讨论.
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| 关 键 词： | 碳烯 分子轨道理论 过渡态理论 电荷分布 构型 势垒 偶极矩 解析 梯度算法 |
Structures and isomerizations of carbenoid H2C-CLiF |
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| WANG BINGZE,XU LINXIAO,DENG CONGHAO. Structures and isomerizations of carbenoid H2C-CLiF[J]. Acta Chimica Sinica, 1988, 46(12): 1161-1167 |
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| Authors: | WANG BINGZE XU LINXIAO DENG CONGHAO |
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| Abstract: | The main characters of the potential energy surface of carbenoid H2C:CLiF (I) have been studied by RHF/STO-3G gradient method. Four equilibrium states and their isomerization transition states are located. Energies of the equilibrium structures are in the order of II (a 3-membered ring form) < III (a 4-membered ring form) < I (s-complex) < I (p-complex). II is predicted to be the form in which the compound exists and takes part in reactions. The dipole moments, Mulliken populations, and frontier MOs are also given and analyzed. |
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| Keywords: | CARBENE MOLECULAR ORBITAL THEORY TRANSITION STATE THEORY CHARGE DISTRIBUTION CONFIGURATION POTENTIAL BARRIER DIPOLE MOMENTS ANALYTIC GRADIENT ALGORITHM |
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