A 13C NMR and CNDO/2 calculation study of the transannular interaction in [2.2]cyclophanes.
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概要
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The relationships between the aryl carbon chemical shifts and the CNDO/2 electron densities for several [2.2]cyclophanes are reported. Plots of the chemical shifts against the excess total electron densities indicate additional downfield shifts of 6–9 ppm on the average for those aryl carbons that are in close proximity to other aryl carbons. A plot of the <SUP>13</SUP>C shielding constant, calculated using the Karplus-Pople theory, against the chemical shift shows a downfield shift of a similar magnitude for the proximate carbons relative to the others. It is found that this difference can be essentially eliminated simply by adjusting the <I>ΔE</I> parameter in the Karplus-Pople equation from 10.0 eV to 9.7 eV for the proximate carbon atoms.
- 公益社団法人 日本化学会の論文
著者
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Takemura Tetsuo
Department Of Applied Physics Faculty Of Engineering Kyushu University
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Kondo Shoichi
Department Of Cardiology Okinawa Chubu Hospital
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Mori Nobuo
Department of Chemistry Tokyo College of Science
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Tokita Kazushi
Department of Chemistry, Science University of Tokyo
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