CNDO/2 parametrizations and the applications to some organosulfur molecules: (CH2SH)2, (CH2SCH3)2, CH3SCH2SH, and CH3SCH2SCH3.

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概要

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• The CNDO/2 spd′ parametrizations of <I>K</I><SUB>d</SUB>, β<SUB>c</SUB>, ζ<SUB>s</SUB>, and β<SUB>s</SUB> have been performed. Some of the valence and torsional angles of 1,2-ethanedithiol (CH<SUB>2</SUB>SH)<SUB>2</SUB>, 1,2-bis(methylthio)ethane (CH<SUB>2</SUB>SCH<SUB>3</SUB>)<SUB>3</SUB>, methanethiol, ethanethiol, (methylthio)methanethiol CH<SUB>3</SUB>SCH<SUB>2</SUB>SH, and bis(methylthio)methane CH<SUB>3</SUB>SCH<SUB>2</SUB>SCH<SUB>3</SUB> have been optimized. In order to obtain further information on the rotational isomerism, CNDO/2 spd′ and sp calculations have been conducted for the molecules with variations in torsional angle.

• 公益社団法人 日本化学会の論文

著者

• Murata Hiromu

  Department of Chemistry, Faculty of Science, Hiroshima University

• Ohsaku Masaru

  Department of Chemistry, Faculty of Science, Hiroshima University

• Bingo Norihisa

  Department of Chemistry, Faculty of Science, Hiroshima University

• Sugikawa Wataru

  Department of Chemistry, Faculty of Science, Hiroshima University

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