Abstract
The electronic spectra of the thiol, anionic, protonated, and mesoionic forms of 8-mercaptoquinoline and the mesoionic form of 5-mercaptoquinoline and the 5-mercapto-N-methylquinolinium ion were calculated within the CNDO (complete neglect of differential overlap) approximation. The inclusion of the d orbitals of the sulfur atom in the AO basis has virtually no effect on the energies of the electron transitions of these compounds.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
Literature cited
Yu. A. Bankovskii, Izv. Akad. Nauk Latv. SSR, Ser. Khim., No. 6, 643 (1970).
J. Del Bene and H. H. Jaffe, J. Chem. Phys., 48, 1806 (1968).
K. A. Levison and P. G. Perkins, Theor. Chim. Acta, 14, 206 (1969).
I. V. Zuika, Z. P. Bruvers, and A. Ya. Yurgis, Khim. Geterotsikl. Soedin., No. 11, 1524 (1976).
Yu. A. Bankovskii, L. M. Chera, and A. F. Levin'sh, Zh. Anal. Khim., 18, 668 (1963).
A. D. Ozola, Ya. K. Ozols, and A. F. Levin'sh, Izv. Akad. Nauk Latv. SSR, Ser. Khim., No. 6, 662 (1973).
C. K. Prout and A. G. Wheeler, J. Chem. Soc., A, No. 9, 1286 (1966).
V. I. Nefedov, Ya. V. Salyn', I. A. Zakharova, and Yu. A. Bankovskii, Koordinats. Khim., 1, 1545 (1975).
A. Albert and G. B. Barlin, J. Chem. Soc., Nos. 7–8, 2384 (1959).
Author information
Authors and Affiliations
Additional information
See [4] for communication I.
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1530–1534, November, 1978.
Rights and permissions
About this article
Cite this article
Bruvers, Z.P., Zuika, L.V. Molecular-orbital self-consistent field calculations of quinoline and its derivatives. Chem Heterocycl Compd 14, 1245–1248 (1978). https://doi.org/10.1007/BF00509746
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00509746