Geometrical Structures of Excited States of Conjugated Molecules: Benzene, Naphthalene, Azulene, and Heptalene
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概要
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A semiempirical SCF CI MO method used in combination with the variable bond-length technique, which has proved to be quite successful in predicting the ground-state geometrical structures of conjugated molecules, has been applied with modifications suitable to their excited states. The values of the parameters appearing in the expression of the resonance integral were adjusted so as to reproduce both the absorption and fluorescence spectra of benzene. The lower three singlet states (<SUP>1</SUP><I>B</I><SUB>2<I>u</I></SUB>, <SUP>1</SUP><I>B</I><SUB>1<I>u</I></SUB>, and <SUP>1</SUP><I>E</I><SUB>1<I>u</I></SUB>) and the lowest triplet state (<SUP>3</SUP><I>B</I><SUB>1<I>u</I></SUB>) of benzene, the lower two singlet states <SUP>1</SUP><I>B</I><SUB>1<I>u</I></SUB> and <SUP>1</SUP><I>B</I><SUB>2<I>u</I></SUB>) of naphthalene, the lower two singlet states (<SUP>1</SUP><I>B</I><SUB>2</SUB> and <SUP>1</SUP><I>A</I><SUB>1</SUB>) of azulene, and the lowest singlet state of heptalene are examined. It is predicted that the <SUP>1</SUP><I>B</I><SUB>1<I>u</I></SUB> and <SUP>3</SUP><I>B</I><SUB>1<I>u</I></SUB> states of benzene have the antiquinoidal and quinoidal conformations of the <I>D</I><SUB>2<I>h</I></SUB> symmetry respectively, and that the symmetry of the lowest singlet state of heptalene is higher than that (<I>C</I><SUB>2<I>h</I></SUB>) of the ground state.
- 公益社団法人 日本化学会の論文
著者
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Yamaguchi Hiroyuki
Department Of Applied Biology Faculty Of Textile Science And Technology Shinshu University
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Fujimura Yuichi
Department Of Chemistry Graduate School Of Science Tohoku University
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Nakajima Takeshi
Department of Chemistry Faculty of Science Tohoku University
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