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A PPP AND CNDO Study of Dithiocarbonic Antonic Derivatives

Bhasu, Jyothi VC and Sathyanarayana, DN (1980) A PPP AND CNDO Study of Dithiocarbonic Antonic Derivatives. In: Phosphorus, Sulfur, and Silicon and the Related Elements, 8 (2). 171 -175.

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The application of the CNDO and PPP-CI methods to N,N-dimethyl dithiocarbamate, O-methyl dithiocarbonate (methyl xanthate) and methyl trithiocarbonate ions for the elucidation of electronic structure and electronic spectra is described. The CNDO/2 calculations have been used to obtain the one centre core integrals of the ionic compounds required in calculating the pi electronic spectra of these molecules using the PPP method. The calculated spectra are in good agreement with the experiment. The atomic charge densities determined for alkyl xanthate, dithiocarbamate and trithiocarbonate ions support the earlier qualitative predictions regarding electronic structure from spectroscopic and other studies.

Item Type: Journal Article
Publication: Phosphorus, Sulfur, and Silicon and the Related Elements
Publisher: Taylor & Francis
Additional Information: Copyright of this article belongs to Taylor & Francis.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 09 Feb 2010 06:50
Last Modified: 25 Feb 2019 11:15
URI: http://eprints.iisc.ac.in/id/eprint/21565

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