An INDO Molecular-orbital Interpretation of the NMR of Several Protonated Heteroaliphatic Compounds

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概要

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• Several protonated alcohols, acids, and esters were investigated by means of the INDO-MO theory and in connection with their proton and carbon-13 NMR results. The relative stability of the protonated conformers as detected by the NMR spectroscopy, had a good coincidence with the MO-theory and the experimental results. The proton or carbon-13 chemical shifts and coupling constants also showed satisfactory linear correlations between the theory and the experiment; the proton and isotropic (<SUP>13</SUP>C) chemical shifts could be well explained by the linear correlation between the diamagnetic shielding constant and the electron density on the proton of the O–H bond and between the calculated paramagnetic shielding effect and the observed isotropic chemical shifts. The observed coupling constants of the proton and carbon-13 NMR had good overall parallelisms with those evaluated by means of the Fermi contact effect.

• 公益社団法人 日本化学会の論文

著者

• OHKUBO Katsutoshi

  Department of Applied Chemistry and Biochemistry, Faculty of Engineering, Kumamoto University

• Yoshida Toshiaki

  Department Of Cardiovascular Medicine Graduate School Of Medical Scences Kumamoto University

• Okada Masahide

  Department Of Electrical Engineering And Bioscience Waseda University

• Tsughihashi Kohji

  Department of Synthetic Chemistry, Faculty of Engineering, Kumamoto University

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