A study of the zero field splittings of the lowest excited triplet states of substituted benzenes and related molecules by optical detection of magnetic resonance, electron paramagnetic resonance, and molecular orbital calculations.
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概要
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The zero field splittings of a series of substituted benzenes and related molecules have been examined by means of optical detection of magnetic resonance (ODMR), electron paramagnetic resonance (EPR), and molecular orbital (MO) calculations. It is experimentally shown that <I>D</I> and <I>E</I> values vary remarkably depending on the type of molecule despite the similarlity in the molecular size. In particular, <I>E</I> varies from +0.038 cm<SUP>−1</SUP> for phenylacetylene to −0.0597 cm<SUP>−1</SUP> for aniline reflecting large differences in the spin distributions. The calculation of the zero field splittings of the molecules studied here on the basis of the Pariser-Parr-Pople-type MO's can give the values reasonably close to those obtained experimentally with a few exceptions. On the basis of the obtained results the natures of the T<SUB>1</SUB> states of substituted benzenes are characterized from the zero field splittings.
- 公益社団法人 日本化学会の論文
著者
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Higuchi Jiro
Department Of Applied Chemistry Faculty Of Engineering Yokohama National University
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Hirota Noboru
Department Of Chemistry Faculty Of Science Kyoto University
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Nagaoka Shin-ichi
Department Of Chemistry Faculty Of Science And Graduate School Of Science And Engineering Ehime Univ
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Harrigan Edward
Department of Chemistry, State University of New York at Stony Brook
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Noda Masayo
Department of Chemistry, Faculty of Science, Kyoto University
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