title: Absolute configuration of C2-symmetric spiroselenurane: 3,3,3',3'-tetramethyl-1,1'-spirobi[3 H,2,1]benzoxaselenole.
abstract: The enantiomers of 3,3,3',3'-tetramethyl-1,1'-spirobi[3 H,2,1]benzoxaselenole have been separated on a chiral preparative chromatographic column. The experimental vibrational circular dichroism (VCD) spectra have been obtained for both enantiomers in CH(2)Cl(2). The theoretical VCD spectra have been obtained by means of density functional theoretical calculations with the B3 LYP density functional. From a comparison of experimental and theoretical VCD spectra, the absolute configuration of an enantiomer with positive specific rotation in CH(2)Cl(2) at 589 nm is determined to be R. This conclusion has been verified by comparing results of experimental optical rotatory dispersion (ORD) and electronic circular dichroism (ECD) to predictions of the same properties using the B3 LYP functional for the title compound.
authors.affiliation: Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA.
authors.forename: Ana G
authors.initials: AG
authors.lastname: Petrovic
authors.forename: Prasad L
authors.initials: PL
authors.lastname: Polavarapu
authors.forename: Jozef
authors.initials: J
authors.lastname: Drabowicz
authors.forename: Yingru
authors.initials: Y
authors.lastname: Zhang
authors.forename: Oliver J
authors.initials: OJ
authors.lastname: McConnell
authors.forename: Helmut
authors.initials: H
authors.lastname: Duddeck