The Electronic Structures and Spectra of Pentalene and Heptalene

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概要

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• The semiempirical SCF technique has been applied to pentalene and heptalene. Self-consistency has been achieved for the two symmetry types, D<SUB>2h</SUB> and C<SUB>2h</SUB>, and the total binding energy examination indicates that in both the molecules the asymmetrical structure (C<SUB>2h</SUB>) is more favorable energetically than the symmetrical one (D<SUB>2h</SUB>). The calculated uneven charge distributions, the high free valence values, and the low ionization potentials supply the reasons for the instability of these molecules. The theoretical spectral calculations for the asymmetrical structures are in good agreement with the available experimental data. It may be concluded that, in these molecules, there exists a remarkable bond length alternation, and that in this sense they cannot be considered aromatic. They show, rather, characteristics of cyclic polyolefins.

• 社団法人 日本化学会の論文

著者

• Nakajima T.

  Department of Ischemic Circulatory Physiology, The University of Tokyo

• Nakajima Takeshi

  Department of Chemistry Ibaraki University

• Kaeriyama Ryoji

  Department of Chemistry Ibaraki University

• Yaguchi Yoshiko

  Department of Chemistry Ibaraki University

• Nemoto Yuzo

  Department of Chemistry Ibaraki University

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