The CNDO/S-CI calculations of the singlet n.PI.* and .PI..PI.* levels of quinones.

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概要

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• The calculations proved to reproduce well the observed S<SUB>1</SUB> nπ<SUP>*</SUP> levels of quinones, the numbers of the singly excited configurations contained in CI being twice those of the basis AO's. The calculations taking 0.500 as the κ value reproduce well the observed singlet ππ<SUP>*</SUP> levels also. The unknown S<SUB>1</SUB> nπ<SUP>*</SUP> levels of some quinones were predicted on the basis of the calculated results.

• 公益社団法人 日本化学会の論文

著者

• Kuboyama Akira

  National Chemical Laboratory for Industry, Tsukuba Research Center

• Kuboyama Akira

  National Chemical Laboratory for Industry

• Kozima Yoshikuni

  The Tokyo Metropolitan Industrial Technology Center

• Maeda Junzo

  National Chemical Laboratory for Industry, Tsukuba Research Center

関連論文

• The electronic absorption and emission spectra of biphenylene-2,3-dione in solutions.
• The CNDO/S-CI calculations of the singlet n.PI.* and .PI..PI.* levels of quinones.
• The two n,.PI.* transitions of monohalogenoanthraquinones.
• Studies of the .PI.,.PI.* absorption bands of 2,6-dimethyl-4-pyrone.
• Studies of the π→π* Absorption Bands of α-Santonin
• Studies of the π→π* Absorption Bands of 9,10-Phenanthrenequinone
• The long-wavelength n.PI.* phosphorescence spectra of p-quinones in polycrystalline solutions at 77K.

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