Original scientific paper

NMR/IGLO/Ab initio Study of the 1,3-Dithiolanium Cation

George A. Olah ; Donald P. and Katherine B. Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, CA 90089-1661.
V. Prakash Reddy ; Donald P. and Katherine B. Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, CA 90089-1661.
Golam Rasul ; Donald P. and Katherine B. Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, CA 90089-1661.
G. K. Surya Prakash ; Donald P. and Katherine B. Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, CA 90089-1661.

Abstract

1,3-Dithiolanium cation was synthesized and characterized by *H and 13C NMR spectroscopy. Ab initio/IGLO calculations were carried out for C2V and C2 conformers of the cation, and the calculated 13C NMR chemical shifts are in reasonable agreement with the observed values. The slight deviations are attributed to the limitations of the IGLO method for the sulfur-containing compounds.

Keywords

Hrčak ID:

137129

URI

https://hrcak.srce.hr/137129

Publication date:

15.10.1992.

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