Skip to main content
Log in

Transition density matrix analysis of the excited states of 1,3-dithiole-2-thione, its selenium analogs, and their derivatives

  • Brief Communications
  • Published:
Theoretical and Experimental Chemistry Aims and scope

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Literature cited

  1. L. B. Coleman, M. J. Cohen, D. J. Sandman, F. G. Yamagishi, A. F. Garito, and A. J. Heeger, “Superconducting fluctuations and the Peierls instability in an organic solid,” Solid State Commun., 12, No. 11, 1125–1132 (1973).

    Google Scholar 

  2. A. J. Epstein, S. Etemad, A. F. Garito, and A. J. Heeger, “Metal-insulator transition and antiferromagnetism in a one-dimensional organic solid,” Phys. Rev. B, 5, No. 3, 952–977 (1972).

    Google Scholar 

  3. I. F. Shchegolev, “Electric and magnetic properties of linear conducting chains,” Phys. Status Solidi A, 12, No. 1, 9–45 (1972).

    Google Scholar 

  4. F. Wudl, D. Wobschall, and E. J. Hufnagel, “Electrical conductivity by the bis-1,3-dithiole-bis-dithiolium system,” J. Am. Chem. Soc., 94, No. 2, 670–672 (1972).

    Google Scholar 

  5. J. Ferraris, D. O. Cowan, V. Walatka, Jr., and J. H. Perlstein, “Electron transfer in a new highly conducting donor-acceptor complex,” J. Am. Chem. Soc., 95, No. 3, 948–949 (1973).

    Google Scholar 

  6. O. M. Tsyguleva, L. A. Sleta, and I. V. Krivoshei, “CNDO/2 study of the conformational stability of 1,4,5,8-tetrathiotetraline,” Zh. Strukt. Khim., 19, No. 4, 720–722 (1978).

    Google Scholar 

  7. R. Zahradnik and C. Parkanyi, “An HMO study of additional sulphur heterocycles derived from non-alternant hydrocarbons,” Collect. Czech. Chem. Commun., 30, No. 9, 3016–3033 (1965).

    Google Scholar 

  8. J. Fabian and E. Fanghänel, “LCAO-MO calculations in sulfur-containing π-systems. VI. Ultraviolet sulfur absorptions of 2H-1,3-dithiole-2-thiones,” J. Prakt. Chem., 36, No. 4, 287–303 (1967).

    Google Scholar 

  9. M. M. Mestechkin, in: Molecular Structure and Quantum Theory [in Russian], Naukova Dumka, Kiev (1970), p. 111.

    Google Scholar 

  10. Yu. A. Kruglyak, G. G. Dyadusha, V. A. Kuprievich et al., Calculation Methods for Electronic Structure and Spectra of Molecules [in Russian], Naukova Dumka, Kiev (1969), Ch. 3, Sec. 4, pp. 119–205.

    Google Scholar 

  11. R. McWeeny and B. T. Sutcliffe, Methods of Molecular Quantum Mechanics, Academic Press (1969).

  12. R. Pariser and R. G. Parr, “A semi-empirical theory of the electronic spectra and electronic theory of complex unsaturated molecules,” J. Chem. Phys., 21, No. 3, 466–471 (1953).

    Google Scholar 

  13. V. É. Umanskii and A. V. Luzanov, in: Topics in Computer Mathematics and Technology [in Russian], Naukova Dumka, Kiev (1976), pp. 74–85.

    Google Scholar 

  14. A. V. Luzanov and V. F. Pedash, “Localization of n, π*-excitation in the configuration interaction method,” Opt. Spektrosk., 43, No. 1, 176–178 (1977).

    Google Scholar 

  15. J. Hinze and H. H. Jaffé, “Electronegativity. I. Orbital electronegativity of neutral atoms,” J. Am. Chem. Soc., 84, No. 4, 540–546 (1962).

    Google Scholar 

  16. S. A. Ermolaev, Yu. V. Chizhov, N. V. Filippova, I. V. Bodrikov, and M. E. Akopyan, “SCF MO-LCAO quantum-chemical calculations in the Pariser -Parr -Pople approximation and the photoelectron spectra of substituted aryl azides,” Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 19, No. 8, 1151–1155 (1976).

    Google Scholar 

  17. A. V. Luzanov, “Localization and charge transfer during electronic excitation of molecules,” Teor. Eksp. Khim., 14, No. 5, 579–588 (1977).

    Google Scholar 

  18. A. V. Luzanov and V. É. Umanskii, “Determination of the degree of collectivity of electron transitions in molecules,” Teor. Eksp. Khim., 14, No. 2, 217–220 (1977).

    Google Scholar 

  19. A. V. Luzanov, A. A. Sukhorukov, and V. É. Umanskii, “Use of the transition density matrix for analysis of excited states,” Teor. Eksp. Khim., 10, No. 4, 456–464 (1974).

    Google Scholar 

  20. E. M. Engler and V. V. Patel, “Anomalous reaction of selenium and carbon disulfide with sodium acetylide. Synthesis of selenium analogs of 1,3-dithiole-2-thione,” J. Org. Chem., 40, No. 3, 387–389 (1975).

    Google Scholar 

  21. K. Bechgaard, D. O. Cowan, A. N. Bloch, and L. Henriksen, “The synthesis of 1,3-diselenole-2-selones and 2-thiones,” J. Org. Chem., 40, No. 6, 746–749 (1975).

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Additional information

Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 15, No. 4, pp. 441–446, July–August, 1979.

The authors express their thanks to V. F. Pedash for consultation and V. E. Umanskii for discussion of results.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Tsygleva, O.M., Gella, I.M. & Krivoshei, I.V. Transition density matrix analysis of the excited states of 1,3-dithiole-2-thione, its selenium analogs, and their derivatives. Theor Exp Chem 15, 342–346 (1980). https://doi.org/10.1007/BF00520695

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00520695

Keywords

Navigation