title: Determination of absolute configuration using ab initio calculation of optical rotation.
abstract: Ab initio Density Functional Theory (DFT) calculations of transparent spectral region, discrete frequency specific rotations were used to assign the absolute configurations (ACs) of: 1, 2H-naphtho[1,8-bc]thiophene 1-oxide; 2, m-F-phenyl glycidic acid methyl ester; 3, o-Br-phenyl glycidic acid methyl ester; 4, p-CH(3)-phenyl glycidic acid methyl ester; 5, 2-(1-hydroxyethyl)-chromen-4-one; and 6, 6-Br-2-(1-hydroxyethyl)-chromen-4-one. The ACs of 5 and 6 were previously determined via X-ray crystallography to be: 5, R(-)/S(+); 6, R(+)/S(-). The ACs obtained using [alpha](D) are the same for both 5 and 6: R(+)/S(-). We conclude that the previously reported AC of 5 is incorrect.
authors.affiliation: Department of Chemistry, University of Southern California, Los Angeles, California, USA.
authors.forename: P J
authors.initials: PJ
authors.lastname: Stephens
authors.forename: F J
authors.initials: FJ
authors.lastname: Devlin
authors.forename: J R
authors.initials: JR
authors.lastname: Cheeseman
authors.forename: M J
authors.initials: MJ
authors.lastname: Frisch
authors.forename: O
authors.initials: O
authors.lastname: Bortolini
authors.forename: P
authors.initials: P
authors.lastname: Besse