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| 通过核独立化学位移(NICS)计算研究二价三、五、七元环C2H2M, C4H4M and C6H6M(M=C, Si, Ge, Sn and Pb)的芳香族特性 | |
| 引用本文： | VessallyE,NikoorazmM,RamazaniA. 通过核独立化学位移(NICS)计算研究二价三、五、七元环C2H2M, C4H4M and C6H6M(M=C, Si, Ge, Sn and Pb)的芳香族特性[J]. 无机化学学报, 2008, 24(4): 631-635 |
| 作者姓名： | VessallyE NikoorazmM RamazaniA |
| 作者单位： | 1. Payame Noor University,Zanjan Branch,Zanjan,伊朗 2. Department of Chemistry,University of Ilam,Ilam,伊朗 3. Department of Chemistry,Zanjan University,Zanjan,伊朗 |
| 基金项目： | Payame Noor University.Zanjan Branch foundations(伊朗)资助项目 |
| 摘 要： | |
| 关 键 词： | 卡宾； 硅烯； 锗烯； 锡烯； 铅烯； 芳香特性； NICS计算 |
| 文章编号： | 1001-4861(2008)04-0631-05 |
| 修稿时间： | 2007-08-21 |
Aromatic Character Studies on Divalent 3, 5 and 7-membered Rings C2H2M, C4H4M and C6H6M(M=C, Si, Ge, Sn and Pb) via Nucleus-independent Chemical Shifts (NICS) Calculation |
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| Vessally E,Nikoorazm M and Ramazani A. Aromatic Character Studies on Divalent 3, 5 and 7-membered Rings C2H2M, C4H4M and C6H6M(M=C, Si, Ge, Sn and Pb) via Nucleus-independent Chemical Shifts (NICS) Calculation[J]. Chinese Journal of Inorganic Chemistry, 2008, 24(4): 631-635 | |
| Authors: | Vessally E Nikoorazm M Ramazani A |
| Affiliation: | Payame Noor University, Zanjan Branch, Zanjan, Iran,Department of Chemistry, University of Ilam, Ilam, Iran and Department of Chemistry, Zanjan University, Zanjan, Iran |
| Abstract: | The aromatic character of divalent three, five and seven-membered rings C2H2M, C4H4M and C6H6M(M=C, Si, Ge, Sn and Pb) is investigated through magnetic and geometric criteria by Density Functional Theory (DFT)method using 6-311++G(3df,2p) basis set of the GAUSSIAN 98 program. The result of Nucleus-independent Chemical Shifts (NICS)(0.5) calculations show an aromatic character for singlet state of C2H2M(M=C, Si, Ge, Sn and Sn) and nonaromatic character for triplet states of C2H2M(except M=Ge and Pb). NICS (0.5) calculations show nonaromatic character for the singlet state of C4H4C and antiaromatic character for C4H4M(M=Si, Ge, Sn and Pb). In contrast, NICS (0.5) calculations indicate antiaromatic character for the triplet state of C4H4C and nonaromatic character to C4H4M(M=Si, Ge, Sn and Pb). NICS (0.5) calculations show a slightly homoaromatic character for the singlet state of C6H6M and anti-aromatic character for triplet state of C6H6M. |
| Keywords: | carbene silylene germylene stanylene plumbylene aromatic character NICS calculation |
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