无机化学学报

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(英文)

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

作者	单位
VessallyE	Payame Noor University, Zanjan Branch, Zanjan, 伊朗
NikoorazmM	Department of Chemistry, University of Ilam, Ilam, 伊朗
RamazaniA	Department of Chemistry, Zanjan University, Zanjan, 伊朗

摘要:

关键词: 卡宾硅烯锗烯锡烯铅烯芳香特性 NICS计算

基金项目:

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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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(英文)[J].无机化学学报,2008,24(4):631-635.

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