NMR Study of Protonated Halothiophenes. II. An ab Initio Self-consistent Field Calculation of the Protonation of Chlorothiophenes

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 1H NMR spectral data. In the neutral molecule, the β-chloro substituent lowers the total ener...

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Published inBulletin of the Chemical Society of Japan Vol. 57; no. 5; pp. 1312 - 1316
Main Authors Yamashita, Yukihide, Kobayashi, Hiroyuki, Yoshino, Akihiro, Takahashi, Kensuke, Sone, Tyo
Format Journal Article
LanguageEnglish
Published Tokyo The Chemical Society of Japan 01.05.1984
Chemical Society of Japan
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Summary: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 1H 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.
ISSN:0009-2673
1348-0634
DOI:10.1246/bcsj.57.1312