Molecular force field of dialkyl selenides.
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概要
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The molecular force field in terms of the local symmetry coordinates was determined for unbranched dialkyl selenides. Twenty-six important force constants associated with the selenium part were adjusted by using about two hundred observed vibrational wave numbers for a total of twelve conformational isomers of ethyl methyl selenide, diethyl selenide, methyl propyl selenide, butyl methyl selenide, and ethyl propyl selenide. Remaining force constants of the selenides were assumed to be equivalent to those for unbranched dialkyl sulfides and alkanes. The least-squares calculation gave an overall root-mean-square deviation of 6.7 cm<SUP>−1</SUP> between the observed and calculated wave numbers. The force constants and the results of the normal coordinate treatment are given in this paper.
- 公益社団法人 日本化学会の論文
著者
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Matsuura Hiroatsu
Department Of Chemistry Faculty Of Science Hiroshima University
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Murata Hiromu
Department of Chemistry, Faculty of Science, Hiroshima University
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