Calculations of the solvent effects on some nitrogen chemical shifts.
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概要
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Nitrogen screening constants are calculated by the sum-over-states method using INDO/S parameters and by the finite perturbation procedure employing INDO parameters. The solvaton model is employed to describe changes in nuclear screening as a function of the dielectric constant of the medium. The calculated variations of nitrogen screening are in reasonable agreement with the available experimental data. The effects on screening of hydrogen bonding are included in the sum-over-states calculations by means of dimer models.
- 公益社団法人 日本化学会の論文
著者
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Kondo Masahiro
Department Of Earth And Space Science Osaka University
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Ando Isao
Department Of Chemistry And Materials Science Tokyo Institute Of Technology
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Watanabe Shosuke
Department Of Neuro-psychiatry Okayama University Medical School
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Webb G.
Department of Chemical Physics, University of Surrey
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Jallali-Heravi M.
Department of Chemical Physics, University of Surrey
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KONDO Masahiro
Department of Basic Veterinary Sciences, The United Graduate School of Veterinary Sciences, Gifu University
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