Determination of absolute configuration using optical rotation calculated using density functional theory.
[structure: see text] We report the first determinations of the absolute configurations (ACs) of chiral molecules using discrete frequency, transparent spectral region optical rotations calculated using density functional theory (DFT). The ACs of 2H-naphtho[1,8-bc]thiophene 1-oxide (3), naphtho[1,8-cd]-1,2-dithiole 1-oxide (4), and 9-phenanthryl methyl sulfoxide (5) are determined by comparison of their specific rotations to values calculated via the time-dependent DFT/gauge-invariant atomic orbital (TDDFT/GIAO) methodology using the B3LYP functional and the aug-cc-pVDZ basis set.
Stephens
P J
PJ
Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA. pstephen@usc.edu
Devlin
F J
FJ
Cheeseman
J R
JR
Frisch
M J
MJ
Rosini
C
C