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Structure and Aromaticity of AlCO-substituted Semibullvalene

Structure and Aromaticity of AlCO-substituted Semibullvalene
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摘要 The structures, energies and aromaticity (the nuclear-independent chemical shifts,NICS) of AlCO-substituted semibullvalenes were investigated at the B3LYP/6-311+G** level.Similar to BCO-substituted analogues, [2,6]-AlCO-semibullvalene is neutral bishomoaromatic.The NICS values reveal that the aromaticity of AlCO-substituted structures is smaller than that of BCO analogues. The structures, energies and aromaticity (the nuclear-independent chemical shifts,NICS) of AlCO-substituted semibullvalenes were investigated at the B3LYP/6-311+G** level.Similar to BCO-substituted analogues, [2,6]-AlCO-semibullvalene is neutral bishomoaromatic.The NICS values reveal that the aromaticity of AlCO-substituted structures is smaller than that of BCO analogues.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第8期897-901,共5页 结构化学(英文)
基金 This work was financially supported by NNSFC (20471034) and the Youth Foundation of Shanxi Province (20051011)
关键词 DFT SEMIBULLVALENE AlCO AROMATICITY DFT,semibullvalene,AlCO,aromaticity
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