Electronic spectra and crystal structure of organic radical salt: Dimethyldibenzotetrathiafulvalenium tetrafluoroborate.
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概要
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The single crystal of dimethyldibenzotetrathiafulvalenium tetrafluoroborate (1 : 1) has been prepared by electrocrystallization. The crystal structure has been determined by X-ray crystal analysis. The salt crystallizes in Ibam with <I>a</I>=14.637(3), <I>b</I>=17.625(6), <I>c</I>=13.614(3) Å. The radical cations align along the c axis at nearly equal spacing forming eclipsed dimers and the dimeric units are stacked with a staggered mode. The electronic spectra of the radical cation and the dimer have been measured in solution and the assignment has been presented with an aid of the MO calculation by Pariser-Parr-Pople method. A charge transfer (CT) band observed in the dimer has been correlated with the charge resonance of unpaired electron between the HOMOs of the radical cations. Polarized reflection spectra of single crystal have been measured with three different crystal planes and the assignment of both the CT and molecular type bands have been confirmed with polarization measurement. The energy and the intensity of the CT band indicate that the unpaired electron is localized on each radical, but the CT configuration is involved significantly. The crystal is an insulator as is expected from the electronic structure; the large <I>U</I>, which is evidenced by the energy of the CT band, and the staggered packing hinders electronic conduction. It implies that a monovalent radical salt is difficult to be metallic unless a mixed valence state is involved.
- 公益社団法人 日本化学会の論文
著者
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Tanaka Jiro
Department Of Biomaterials Okayama University Graduate School Of Medicine Dentistry And Pharmaceutic
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Tanaka Chizuko
Department Of Materials Science Faculty Of Science Kanagawa University
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Katayama Chuji
Department of Chemistry, Faculty of Science, Nagoya University
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Tanaka Masashi
College of General Education, Nagoya University
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Dietz Karlheinz
Department of Chemistry, Faculty of Science, Nagoya University
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