| 亚烷基卡宾与亚烷基锂氟类卡宾化学键结构的量子拓扑研究 |
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| 引用本文： | 孟令鹏,蔡新华.亚烷基卡宾与亚烷基锂氟类卡宾化学键结构的量子拓扑研究[J].高等学校化学学报,1992,13(6):801-803. |
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| 作者姓名： | 孟令鹏 蔡新华 |
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| 作者单位： | 河北师范学院化学系，河北师范学院化学系，河北师范学院化学系 石家庄，050091，石家庄，050091，石家庄，050091 |
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| 摘 要： | 用ab initio(3-21G)方法对亚烷基卡宾H_2C—C的单线态及三线态结构进行了电子密度拓扑分析,说明了它们的亲电、亲核反应方向,讨论了亚烷基锂氟类卡宾H_2C—CLiF的4种构型,论证了该分子中不存在四元环结构、Li—C键以静电作用为主的特性,并预测了加成反应机理。
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| 关 键 词： | 卡宾 化学键 量子拓扑 |
Quantum Topological Study on the Structure of Chemical Bonds in Alkylidenecarbene and Lithio-Fluoro-Carbenoid |
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| MENG Ling-peng,CAI Xin-hua,ZHENG Shi-jun.Quantum Topological Study on the Structure of Chemical Bonds in Alkylidenecarbene and Lithio-Fluoro-Carbenoid[J].Chemical Research In Chinese Universities,1992,13(6):801-803. |
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| Authors: | MENG Ling-peng CAI Xin-hua ZHENG Shi-jun |
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| Abstract: | The structure and properties of singlet and triplet alkylidenecarbene, H2C = C , were studied with topological analysis of electronic charge density at ab initio(3-21G) level. The orientations of electrophilic and nucleophilic reactions can be explained on this basis. As for lithio-fluo-ro-carbenoid, H2C = CLiF, four equilibrium geometries were studied. The results show that in carbenoid species, Li and H atoms did not form a chemical bond, there is no four-membered-ring in the molecule, and electrostatic interaction is dominant in Li-C bond. The mechanism for addition reaction of carbenoid would be predicted. |
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| Keywords: | Carbene Chemical bond Quantum topology |
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