| Structures and Aromaticity of Three-membered BeXP （X = C,Si, Ge） and CYP （Y = O,S, Se） Rings |
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| 引用本文： | 徐文国,章瑞春,常宏艳,卢士香,章元春.Structures and Aromaticity of Three-membered BeXP （X = C,Si, Ge） and CYP （Y = O,S, Se） Rings[J].结构化学,2009,28(4):427-433. |
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| 作者姓名： | 徐文国 章瑞春 常宏艳 卢士香 章元春 |
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| 作者单位： | Institute of Chemical Physics,Beijing Institute of Technology,Beijing 100081,China
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| 基金项目： | 国家自然科学基金，the 111 Project of China |
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| 摘 要： | Three-membered BeXP （X = C, Si, Ge） and CYP （Y = O, S, Se） rings are theoretically investigated using density functional theory （DFT） methods at the B3LYP/6-311＋G^＊ and B3PW91/6-311＋G^＊ levels of theory. The research results show that the size of atoms has a great influence on the structural stability of these species. The wiberg bond indexs （WBIs） suggest the existence of delocalization in these structures. Negative nucleus-independent chemical shift （NICS） values for these species indicate that a strong ring current exists in these three-membered structures （Cs symmetry）. A detailed molecular orbital （MO） analysis further reveals that a delocalized π MO strengthens the structural stability and makes these species show strong aromatic characters.
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| 关 键 词： | 结构稳定性 芳香性 GE 色素 核独立化学位移 密度泛函理论 硅 硫 |
Structures and Aromaticity of Three-membered BeXP (X = C, Si, Ge) and CYP (Y = O, S, Se) Rings |
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| XU Wen-Guo,ZHANG Rui-Chun,CHANG Hong-Yan,LU Shi-Xiang,ZHANG Yuan-Chun.Structures and Aromaticity of Three-membered BeXP (X = C, Si, Ge) and CYP (Y = O, S, Se) Rings[J].Chinese Journal of Structural Chemistry,2009,28(4):427-433. |
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| Authors: | XU Wen-Guo ZHANG Rui-Chun CHANG Hong-Yan LU Shi-Xiang ZHANG Yuan-Chun |
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| Institution: | Institute of Chemical Physics,Beijing Institute of Technology,Beijing 100081,China |
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| Abstract: | Three-membered BeXP(X=C,Si,Ge)and CYP(Y=O,S,Se)rings are theoretically investigated using density functional theory(DFT)methods at the B3LYP/6-311+G* and B3PW91/6-311+G* levels of theory.The research results show that the size of atoms has a great influence on the structural stability of these species.The wiberg bond indexs(WBIs)suggest the existence of delocalization in these structures.Negative nucleus-independent chemical shift(NICS) values for these species indicate that a strong ring current exists in these three-membered structures (Cs symmetry).A detailed molecular orbital(MO)analysis further reveals that a delocalized π MO strengthens the structural stability and makes these species show strong aromatic characters. |
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| Keywords: | clusters structure aromaticity DFT calculation nucleus-independent chemical shift(NICS) |
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