Medium effects on the molecular electronic structure. III. Quantum-chemical analysis of solvent-induced 13C NMR chemical shift changes of some polyene compounds.

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概要

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• A reaction-field theory (Hoshi et al., <I>J. Chem. Phys.</I>, <B>87</B>, 1107 (1987)) is applied to the analysis of solvent-induced <SUP>13</SUP>C chemical shift changes of some polyene compounds. The solvent dependence of the <SUP>13</SUP>C chemical shifts is calculated by means of the INDO-finite perturbation method combined with this theory. It is shown that the calculations well reproduce characteristic <SUP>13</SUP>C shift changes observed in aprotic solvents. This indicates the validity of the theory. In addition, the origin of the solvent-induced <SUP>13</SUP>C shifts is discussed on the basis of the electronic distribution obtained.

• 公益社団法人 日本化学会の論文

著者

• Sakurai Minoru

  Department Of Biomolecular Engineering Tokyo Institute Of Technology

• Chujo Riichiro

  Department Of Material Engineering The Nishi - Tokyo - University

• Inoue Yoshio

  Department Of Biomolecular Engineering Graduate School Of Engineering Tohoku University

• Sakurai Minoru

  Department of Biomolecular Engineering, Tokyo Institute of Technology

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