The CNDO/S-CI Calculations of the Singlet nπ* and ππ* Levels of Quinones
作者： Akira Kuboyama , Yoshikuni Kozima , Junzo Maeda
DOI: 10.1246/BCSJ.55.3635
关键词:
摘要: The calculations proved to reproduce well the observed S1 nπ* levels of quinones, numbers singly excited configurations contained in CI being twice those basis AO’s. taking 0.500 as κ value singlet ππ* also. unknown some quinones were predicted on calculated results.
csj.jp参考文章(20)
Akira Kuboyama, The Electronic Absorption and Emission Spectra of Biphenylene-2,3-dione in Solutions Bulletin of the Chemical Society of Japan. ,vol. 54, pp. 873- 877 ,(1981) , 10.1246/BCSJ.54.873
Julie Goodman, L. E. Brus, Distant intramolecular interaction between identical chromophores: The n‐π* excited states of p‐benzoquinone Journal of Chemical Physics. ,vol. 69, pp. 1604- 1612 ,(1978) , 10.1063/1.436734
H.P. Trommsdorff, Observation of two n-π singlet states in the single crystal absorption spectrum of p-benzoquinone and toluquinone Chemical Physics Letters. ,vol. 10, pp. 176- 179 ,(1971) , 10.1016/0009-2614(71)80454-2
Philip E. Stevenson, CNDO-CI [complete neglect of differential overlap-configuration interaction] studies of the effects of multiple substitution on the electronic spectrum of p-benzoquinone The Journal of Physical Chemistry. ,vol. 76, pp. 2424- 2429 ,(1972) , 10.1021/J100661A014
Sanae Y. Matsuzaki, Akira Kuboyama, The Two n,π* Transitions of Monohalogenoanthraquinones Bulletin of the Chemical Society of Japan. ,vol. 51, pp. 2264- 2267 ,(1978) , 10.1246/BCSJ.51.2264
Karel E. Drabe, Hendrik Veenvliet, Douwe A. Wiersma, Assignment and Analysis of the Absorption and Emission Spectra of the Lowest nπ* Triplet State in 9,10-Anthraquinone Chemical Physics Letters. ,vol. 35, pp. 469- 474 ,(1975) , 10.1016/0009-2614(75)85645-4
J. P. Galaup, J. Megel, H. P. Trommsdorff, Electric and magnetic field spectra of the T1←S0 transition in crystalline 1,4‐naphthoquinone Journal of Chemical Physics. ,vol. 69, pp. 1030- 1037 ,(1978) , 10.1063/1.436697
Janet Del Bene, H. H. Jaffé, Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines The Journal of Chemical Physics. ,vol. 48, pp. 1807- 1813 ,(1968) , 10.1063/1.1668915
T.M Dunn, A.H Francis, Assignments of the nπ∗ singlet states of p-benzoquinone Journal of Molecular Spectroscopy. ,vol. 50, pp. 14- 29 ,(1974) , 10.1016/0022-2852(74)90213-6
Eiji Kanezaki, Nobuyuki Nishi, Minoru Kinoshita, The Electronic Spectra of Anthraquinone in Shpol’skii Matrices and in Crystals at 4.2 K Bulletin of the Chemical Society of Japan. ,vol. 52, pp. 2836- 2845 ,(1979) , 10.1246/BCSJ.52.2836