An INDO-MO study of the conformations and electronic structures of HCHOH+, CH3CHOH+, (CH33)2COH+, HCO2H2+, CH3CO2HH3OHand CH53OH2+.
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概要
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INDO-SCF calculations were performed on several protonated compounds, HCHOH<SUP>+</SUP> CH<SUB>3</SUB>CHOH<SUP>+</SUP>, (CH<SUB>3</SUB>)<SUB>2</SUB>COH<SUP>+</SUP>, HCO<SUB>2</SUB>H<SUB>2</SUB><SUP>+</SUP>, CH<SUB>3</SUB>CO<SUB>2</SUB>H<SUB>2</SUB><SUP>+</SUP>, and CH<SUB>3</SUB>OH<SUB>2</SUB><SUP>+</SUP>, and also on the corresponding parent molecules in order to investigate their conformations and electronic structures. Geometric optimization resulted in reasonable conformations as compared with the previous <I>ab initio</I> calculations and in sufficient magnitudes of the energy differences between the rotational isomers in comparison with the NMR observations. The change in the electronic structures of the parent molecules due to protonation is also discussed by paying attention to the polarization caused by electron delocalization, hybridization at the proton-bound oxygen atom, the protonation energy, and the ionization potentials.
- 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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Tomiyoshi Katsumi
Department Of Nuclear Medicine Gunma University School Of Medicine
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Tomiyoshi Katsumi
Department of Synthetic Chemistry, Faculty of Engineering, Kumamoto University
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