| A density functional theoretical studies on the structures and aromaticities of （CH）n（BCO）6-n （n =0-6） |
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| 作者姓名： | Zheng Guo Huang ;Li Zhou ;En Cui Yang |
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| 作者单位： | a Chemistry and Life Science College, Tianjin Normal University, Tianjin 300387, China;b Department of Chemistry & Chemical Engineering, Zaozhuang University, Zaozhuang 277160, China |
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| 摘 要： | Density functional theoretical calculations have been made on the electronic structure of （CH）n（BCO）6-n（n = 0-6） at B3LYP/6- 311 ＋ G（d） level. The nuclear-independent chemical shifts （NICS） values calculated using the gauge-including atomic orbitals （GIAO） method were used to assess on the aromaticities of these molecules. The results shows that （CH）n（BCO）6n（n = 0-6） species are aromatic.
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| 关 键 词： | 密度功能函数 硼元素 羟基化合物 芳香烃 |
A density functional theoretical studies on the structures and aromaticities of (CH)n(BCO)6-n (n=0-6) |
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| Zheng Guo Huang,;Li Zhou,;En Cui Yang.A density functional theoretical studies on the structures and aromaticities of (CH)n(BCO)6-n (n=0-6)[J].Chinese Chemical Letters,2008,19(11):1383-1386. |
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| Authors: | Zheng Guo Huang Li Zhou En Cui Yang |
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| Institution: | a Chemistry and Life Science College, Tianjin Normal University, Tianjin 300387, China;b Department of Chemistry & Chemical Engineering, Zaozhuang University, Zaozhuang 277160, China |
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| Abstract: | Density functional theoretical calculations have been made on the electronic structure of (CH)n(BCO)6-n(n=0-6) at B3LYP/6-311 G(d) level.The nuclear-independent chemical shifts (NICS) values calculated using the gauge-including atomic orbitals (GIAO) method were used to assess on the aromaticities of these molecules.The results shows that (CH)n(BCO)6-n(n=0-6)species are aromatic. |
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| Keywords: | NICS Aromaticity Density functional theory Boron carbonyl compound |
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