Molecular-orbital self-consistent field calculations of quinoline and its derivatives
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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.
KeywordsSulfur Organic Chemistry Thiol Quinoline Electron Transition
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- 1.Yu. A. Bankovskii, Izv. Akad. Nauk Latv. SSR, Ser. Khim., No. 6, 643 (1970).Google Scholar
- 2.J. Del Bene and H. H. Jaffe, J. Chem. Phys., 48, 1806 (1968).Google Scholar
- 3.K. A. Levison and P. G. Perkins, Theor. Chim. Acta, 14, 206 (1969).Google Scholar
- 4.I. V. Zuika, Z. P. Bruvers, and A. Ya. Yurgis, Khim. Geterotsikl. Soedin., No. 11, 1524 (1976).Google Scholar
- 5.Yu. A. Bankovskii, L. M. Chera, and A. F. Levin'sh, Zh. Anal. Khim., 18, 668 (1963).Google Scholar
- 6.A. D. Ozola, Ya. K. Ozols, and A. F. Levin'sh, Izv. Akad. Nauk Latv. SSR, Ser. Khim., No. 6, 662 (1973).Google Scholar
- 7.C. K. Prout and A. G. Wheeler, J. Chem. Soc., A, No. 9, 1286 (1966).Google Scholar
- 8.V. I. Nefedov, Ya. V. Salyn', I. A. Zakharova, and Yu. A. Bankovskii, Koordinats. Khim., 1, 1545 (1975).Google Scholar
- 9.A. Albert and G. B. Barlin, J. Chem. Soc., Nos. 7–8, 2384 (1959).Google Scholar