CNDO/2 Parametrizations and the Applications to Some Organosulfur Molecules: (CH2SH)2, (CH2SCH3)2, CH3SCH2SH, and CH3SCH2SCH3

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  • Masaru Ohsaku
    Department of Chemistry, Faculty of Science, Hiroshima University
  • Norihisa Bingo
    Department of Chemistry, Faculty of Science, Hiroshima University
  • Wataru Sugikawa
    Department of Chemistry, Faculty of Science, Hiroshima University
  • Hiromu Murata
    Department of Chemistry, Faculty of Science, Hiroshima University

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<jats:title>Abstract</jats:title> <jats:p>The CNDO/2 spd′ parametrizations of Kd, βc, ζs, and βs have been performed. Some of the valence and torsional angles of 1,2-ethanedithiol (CH2SH)2, 1,2-bis(methylthio)ethane (CH2SCH3)3, methanethiol, ethanethiol, (methylthio)methanethiol CH3SCH2SH, and bis(methylthio)methane CH3SCH2SCH3 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.</jats:p>

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