Aromatic Solvent-induced Shift(ASIS). I. An Interpretation Based on the Dipole-Quadrupole Interaction
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概要
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Two general theoretical ways of estimating aromatic solvent-induced shifts(ASIS), which are based on the dipole (solute)-induced diple (solvent) interaction [(μ-μ′) interaction] or the dipole (solute)-quadrupole (solvent) interaction [(μ-Q) interaction], are proposed. Solvent shifts can occur by means of the magnetic anisotropy of solvent molecules, which take specific orientations due to those electro-static interactions. As an example, we calculate the ASIS of a hypothetical spherical molecule, a model for camphor, with a dipole near the center and covered with protons, immersed in benzene. The estimated ASIS based on (μ-μ′) interaction is much too small to account for the shifts normally observed, while those based on (μ-Q) interaction agree well with the observed ASIS in respect to both its magnitude and angular dependency (<I>e.g.</I>, the carbonyl plane rule). More specifically, the theoretical and experimental ASIS for methyl protons of camphor are compared.
- 公益社団法人 日本化学会の論文
著者
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Takeuchi Yoshito
Department Of Applied Chemistry Nagoya Institute Of Technology
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NAKAGAWA Naoya
The University of Electro Communications
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Nikki Kunio
The University of Electro-communications
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- Aromatic Solvent-induced Shift(ASIS). I. An Interpretation Based on the Dipole-Quadrupole Interaction