Determination of absolute configuration using optical rotation calculated using density functional theory.

Abstract

[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… (More)

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