Abstract
Quantum mechanical calculations at all valence complete neglect of differential overlap (CNDO/2) and self-consistent charge extend Huckel (SCC-EH) and the Pi electron Pariser-Parr-Pople with limited configuration interaction (PPP-LCI) levels of approximation have been accomplished for monothiobiuret and dithiobiuret. From the calculated results, a discussion of the electronic structure, photoelectron and electronic spectra and the conformational stability are given. The electronic and1H nmr spectra are also reported. A trans-cis-CONHCS-structure is found to be the stable conformation for monothiobiuret consistent with other evidences.
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An erratum to this article is available at http://dx.doi.org/10.1007/BF02880941.
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Bhasu, V.C.J., Sathyanarayana, D.N. & Patel, C.C. Electronic structure and conformational study of thiobiurets. Proc. Indian Acad. Sci. (Chem. Sci.) 88, 91–100 (1979). https://doi.org/10.1007/BF02841724
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DOI: https://doi.org/10.1007/BF02841724