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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
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- Norihisa Bingo
- Department of Chemistry, Faculty of Science, Hiroshima University
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- Wataru Sugikawa
- Department of Chemistry, Faculty of Science, Hiroshima University
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- Hiromu Murata
- Department of Chemistry, Faculty of Science, Hiroshima University
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Description
<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>
Journal
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- Bulletin of the Chemical Society of Japan
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Bulletin of the Chemical Society of Japan 52 (2), 355-360, 1979-02-01
Oxford University Press (OUP)
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Keywords
Details 詳細情報について
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- CRID
- 1360283694077942912
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- NII Article ID
- 130001969115
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- ISSN
- 13480634
- 00092673
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- Data Source
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- Crossref
- CiNii Articles
- OpenAIRE