| Quantum Topological Studies on the Molecular Complexes-CO_2-NCH and CO_2-OH_2 |
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| 作者姓名： | LI Qing-ming and FU Xiao-yuan |
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| 作者单位： | LI Qing-ming and FU Xiao-yuan (Department of Chemistry，Beijing Normal University，Beijing，100875)ZHANG Jing-chang and CAO Wei-liang (Beijing Institute of Chemical Technology，Beijing，100031) |
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| 基金项目： | Supported by the National Natural Science Foundation of China |
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| 摘 要： | Topological properties of charge distribution for the title complexes and their constituent are analyzed by using ab initio calculations at 3-21G basis set. The results obtained are compared with those originated from ab initio and energy decomposition method. It has been determined that the title molecular complexes are T-shaped. The characteristics of the bonds and the changes originated from the formation of the complexes are discussed.
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Quantum Topological Studies on the Molecular Complexes-CO_2-NCH and CO_2-OH_2 |
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| LI Qing-ming and FU Xiao-yuan.Quantum Topological Studies on the Molecular Complexes-CO_2-NCH and CO_2-OH_2[J].Chemical Research in Chinese University,1993(1). |
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| Authors: | LI Qing-ming and FU Xiao-yuan |
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| Abstract: | Topological properties of charge distribution for the title complexes and their constituent are analyzed by using ab initio calculations at 3-21G basis set. The results obtained are compared with those originated from ab initio and energy decomposition method. It has been determined that the title molecular complexes are T-shaped. The characteristics of the bonds and the changes originated from the formation of the complexes are discussed. |
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| Keywords: | Charge density Molecular complex ab initio calculation |
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