Electronic structures and spectra of the enol form of some .BETA.-diketones.

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概要

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• Near and vacuum UV absorption spectra have been measured with benzoylacetone (BA), dibenzoylmethane (DBM), and 3-phenyl-2,4-pentanedione (PPD) in heptane, in acetonitrile, and in ethanol at room temperature. Theoretical analysis of the spectra with the aid of the composite molecule method clearly shows that the π-electron interaction between the enol ring and the benzene ring is rather strong in BA and DBM, but is weak in PPD. The charge-transfer (CT) bands from the benzene ring to the enol ring are observed at 44000 cm<SUP>－1</SUP> in BA, at 40000 and 44000 cm<SUP>－1</SUP> in DBM, and at 41500 and 43800 cm<SUP>－1</SUP> in PPD. The electronic structure of the enol form of malonaldehyde has been elucidated by a modified CNDO-CI method; the result indicates the first and second σ-σ<SUP>*</SUP> excited states predicted at 8.76 and 9.35 eV being the CT band pertinent to the intramolecular hydrogen-bonding.

著者

• Morita Hiroshi

  The Institute for Solid State Physics, The University of Tokyo

• Nakanishi Hiroshi

  The Institute for Solid State Physics, The University of Tokyo

関連論文

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