Variations in Average Electronic Excitation Energy as the Cause of ^<13>C Nuclear Magnetic Resonance Protonation Shifts of 4-Aminoazobenzene

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概要

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• Correlations between ^<13>C nuclear magnetic resonance protonation shifts and protonation-induced charge densities on the carbon atoms as calculated by the INDO-MO method have been examined for mono- and dicationic species of 4-aminoazobenzene. The paramagnetic shielding constants have been calculated with the average excitation energy approximation. It is concluded that the deviation from the correlation between ^<13>C protonation shifts and protonation-induced charge densities on some carbon atoms (Cl, C3,5 etc.) is mainly due to variations in the average excitation energy term which are attributable to delocalization of lone-pair electrons assisted by resonance structure which makes the molecule planar.

• 公益社団法人日本薬学会の論文
• 1982-08-25

著者

• 藤原 靖弘

  京都薬大

• 藤原 靖弘

  Kyoto Pharmaceutical Univesity

• 桑江 彰夫

  College Of General Education Nagoya City University

• 黒田 義弘

  京都大学薬学部

• 黒田 義弘

  Faculty of Pharmaceutical Sciences, Kyoto University, Yoshida

• 黒田 義弘

  Faculty Of Pharmaceutical Sciences Kyoto University

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