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C-NMR 스펙트럼상에 나타난 벤젠의 치환기효과에 관한 양자화학적 해석
具廣謨,金海原,金明哲 慶一大學校 1993 論文集 Vol.9 No.1
Effect of Substituents on ??C-NMR Spectrum was investigated by quantumchemical calculation. The CNDO/2 calcutions have been applied on molecular models for the monosubstituted benzens. The chemical shifts on NMR spectrum was found to be related primarily to the formal charge density of carbon in benzene. Total energy and dipolemoment were secondary factors affect chemical shift. The calculated formal charge densites have been changed remarkable according to the kind of substituent.