Solvent Effect on the ESR Parameters of Di-t-butyl Nitroxide and Galvinoxyl. Theoretical Application of the MNDO Effective Charge Model.
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概要
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An effective charge model of the solvent effect was incorporated with the RHF-MNDO-CI method for free radicals, allowing the solvent effect on the hyperfine coupling constants (hfcc) and <I>g</I>-values of the di-<I>t</I>-butyl nitroxide (DTBN) and galvionxyl radicals to be examined. The calculated solvent dependences of the spin distribution and the n→π<SUP>*</SUP> excitation energy of DTBN have well elucidated the observed solvent effect on the hfcc and g-value of DTBN. The observed trend for the proton hfcc of galvinoxyl has been correctly reproduced by the present theoretical model.
- 公益社団法人 日本化学会の論文
著者
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Kikuchi Osamu
Department Of Anesthesia Kitano Hospital The Tazuke Kofukai Medical Research Institute
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Morihashi Kenji
Department Of Chemistry University Of Tsukuba
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Takase Hideto
Department of Chemistry, University of Tsukuba
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