The electronic structure of heterotropones. Photoelectron spectra and molecular orbital calculations.

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概要

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• Using a helium discharge lamp with an energy of 21.21 eV (He(I)<SUB>α</SUB> line) the photoelectron (PE) spectra of the heterotropones <B>1</B>–<B>7</B> have been investigated and compared with the PE spectra of benzologue tropones and with the PE data of thiophene, furan and pyrrole. The first five ionization events in the PE spectra of <B>1</B> to <B>7</B> could be assigned to electron ejections from 2a<SUB>2</SUB>(π), 4b<SUB>1</SUB>(π), 9b<SUB>2</SUB>(n), 3b<SUB>1</SUB>(π), and 1a<SUB>2</SUB>(π) orbitals. This assignment has been deduced by means of experimental correlation techniques and using ZDO calculations of the LCBO and HMO type as well as semiempirical SCF versions (MINDO/3 and PPP).

• 公益社団法人 日本化学会の論文

著者

• Guilard Roger

  Institut De Chimie Moleculaire De L'universite De Bourgogne (icmub)-umr Cnrs 5260

• Yamaguchi Hiroyuki

  Institute Of Physics University Of Tsukuba

• Guilard Roger

  Institut für Organische Chemie der Universität

• Gleiter Rolf

  Institut für Organische Chemie der Universität

• Bischof Peter

  Institut für Organische Chemie der Universität

• Böhm Michael

  Institut für Organische Chemie der Universität

• Yamaguchi Hiroyuki

  Institut für Organische Chemie der Universität

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• The electronic structure of heterotropones. Photoelectron spectra and molecular orbital calculations.

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