Effect of a polar solvent on the 1JCH spin-coupling constants in chlorine-substituted ethanes.
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概要
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The directly-bonded <SUP>13</SUP>C–H spin-coupling constants (<SUP>1</SUP><I>J</I><SUB>CH</SUB>) for two chlorine-substituted ethanes, CHCl<SUB>2</SUB>CHCl<SUB>2</SUB> and CHCl<SUB>2</SUB>CH<SUB>2</SUB>Cl, have been measured in various solvents with a wide range of dielectric constants and/or as a function of the temperature. Also, these two effects were estimated by the finite perturbation theory based on the CNDO/2 approximation with the solvaton theory. Both experimentally and theoretically, the dielectric constant of a solvent affects the <SUP>1</SUP><I>J</I><SUB>CH</SUB> more than the temperature. It is shown that the solvent effect on the <SUP>1</SUP><I>J</I><SUB>CH</SUB> spin couplings in CHCl<SUB>2</SUB>CHCl<SUB>2</SUB> and CHCl<SUB>2</SUB>CH<SUB>2</SUB>Cl arises mainly from electronic changes in the solute molecules caused by intermolecular solute-solvent interaction, more than from the change in the population of the rotational isomers.
- 公益社団法人 日本化学会の論文
著者
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Ando Isao
Department Of Chemistry And Materials Science Tokyo Institute Of Technology
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Watanabe Shosuke
Minato High School of Technology
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