Intramolecular orbital interactions in 6,6'-bi(1,4-dithiafulvenyl) studied by photoelectron spectroscopy.
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概要
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Photoelectron spectra of tetrathiafulvalene (TTF) and 6,6′-bi(1,4-dithiafulvenyl) (BDTF) were measured and compared with each other. The first photoelectron spectral band of BDTF is only slightly shifted relative to that of TTF, though the BDTF molecule is lengthened compared with the TTF molecule by two sp<SUP>2</SUP> carbon atoms. From the LCGO model orbital interaction analysis, this apparent anomaly is ascribed to the near cancellation of the effects of two main factors, the energy and the terminal atomic orbital coefficient differences between the central olefinic group π orbitals. Orbital interaction analysis as demonstrated in this work may be useful for molecular design, especially for orbital energy control.
- 公益社団法人 日本化学会の論文
著者
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Kawase Tokuzo
Department Of Chemistry And Materials Technology Kyoto Institute Of Technology
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Yoneda Shigeo
Department of Synthetic Chemistry, Kyoto University
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Kobayashi Tsunetoshi
The Institute for Solid State Physics, The University of Tokyo
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Awaji Hiroshi
Department of Synthetic Chemistry, Faculty of Engineering, Kyoto University
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Yoneda Shigeo
Department of Applied Chemistry, College of Engineering, University of Osaka Prefecture
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Yoshida Zen-ichi
The Institute of Physical and Chemical Research
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