Please login first
Structure and Absolute Configuration of Loliolide Isomers Determined by Comparison of Calculated and Experimental CD Spectra
* 1 , 1 , 2, 3 , 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: n/a