Events The 11th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 11th International Electronic Conference on Synthetic Organic Chemistry

Published date

30 Nov, 2007

Citation

Wolfgang Schühly, Christine Fabiana, Sajid Jahangirb, Walter M. F. Fabian, Structure and Absolute Configuration of Loliolide Isomers Determined by Comparison of Calculated and Experimental CD Spectra, in Proceedings of The 11th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2007, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-11-01359

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Structure and Absolute Configuration of Loliolide Isomers Determined by Comparison of Calculated and Experimental CD Spectra

Wolfgang Schühly ¹

Christine Fabiana ¹

Sajid Jahangirb ^2,3

Walter M. F. Fabian ²

1. Institut für Pharmazeutische Wissenschaften - Pharmakognosie, Karl-Franzens Universität Graz, Universitätsplatz 4/I, A-8010 Graz

2. Institut für Chemie, Karl-Franzens Universität Graz, Heinrichstr. 28, A-8010 Graz, Austria

3. Department of Chemistry, Federal Urdu University of Arts, Science and Technology Gulshan-i-Iqbal Campus Karachi, Pakistan

Abstract

The circular dichroism spectra of the four possible configurations [(R,R), (R,S), (S,R), (S,S)] of loliolides are simulated on the basis of electronic excitation energies (wavelength) and rotational strengths R (nm) calculated by time dependent density functional theory using three density functionals (B3PW91 , PBE0 , B3LYP) and three basis sets [TZVP, SVP, 6-31G (d)]. All three basis sets give almost similar l and R with B3PW91 and B3LYP methods but with the PBE0 method, lower values of l and R were observed.

Keywords

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