An INDO molecular orbital approach to the proton affinity of oxygenated compounds.
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概要
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The correlation between the gas-phase proton affinities of aliphatic oxygenated compounds (alcohols, acids, and esters and their electronic structures was investigated by means of an INDO-MO theory. There appears to be a satisfactory linear-dependence of the proton affinities with the energy difference between the parent molecule and the energetically most stable protonated species and with the bond energy of the oxygen-proton bond, although the above energies are overestimated in comparison with the proton affinities. The proton affinities are also predicted with a sufficient accuracy using the first ionization potential and the electron density of the oxygen atom (especially, the % p-character in the oxygen lone-pairs) of the parent molecule.
- 公益社団法人 日本化学会の論文
著者
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OHKUBO Katsutoshi
Department of Applied Chemistry and Biochemistry, Faculty of Engineering, Kumamoto University
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Yoshida Toshiaki
Department Of Cardiovascular Medicine Graduate School Of Medical Scences Kumamoto University
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Okada Masahide
Department Of Electrical Engineering And Bioscience Waseda University
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Tsuchihashi Kohji
Department of Synthetic Chemistry, Faculty of Engineering, Kumamoto University
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Yoshida Toshiaki
Department of Synthetic Chemistry, Faculty of Engineering, Kumamoto University
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