Intramolecular Orbital Interactions in 6,6′-Bi(1,4-dithiafulvenyl) Studied by Photoelectron Spectroscopy

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 b...

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Bibliographic Details
Published inBulletin of the Chemical Society of Japan Vol. 57; no. 9; pp. 2591 - 2595
Main Authors Kobayashi, Tsunetoshi, Yoshida, Zen-ichi, Awaji, Hiroshi, Kawase, Tokuzo, Yoneda, Shigeo
Format Journal Article
LanguageEnglish
Published Tokyo The Chemical Society of Japan 01.09.1984
Chemical Society of Japan
Subjects
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Photoelectron spectra
Physics
Five membered ring
Sulfur heterocycle
Ultraviolet radiation
Molecular structure
Photoelectron spectrum
Gaseous state
Ionization potential
Experimental study
Organic compounds
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Summary: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 sp2 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.
ISSN:0009-2673
1348-0634
DOI:10.1246/bcsj.57.2591