NMR study of protonated halothiophenes. II. An ab initio self-consistent field calculation of the protonation of chlorothiophenes.
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概要
- 論文の詳細を見る
The STO-3G method was applied to the protonation of thiophene and chlorothiophenes. The optimized structures and charge densities thus obtained are consistent with the experimental results obtained from the <SUP>1</SUP>H NMR spectral data. In the neutral molecule, the β-chloro substituent lowers the total energy more than the α-one; however, the latter stabilizes the protonated state more than the former.
- 公益社団法人 日本化学会の論文
著者
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Takahashi Kensuke
Department Of Applied Chemistry Nagoya Institute Of Technology
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Kobayashi Hiroyuki
Department Of Anesthesiology Okayama Red Cross Hospital
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Yamashita Yukihide
Department of Industrial Chemistry, Nagoya Institute of Technology
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Sone Tyo
Department of Applied Chemistry, Faculty of Engineering, Yamagata University
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Yoshino Akihiro
Department of Applied Chemistry, Nagoya Institute of Technology
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