Journal
CHIRALITY
Volume 15, Issue -, Pages S57-S64Publisher
WILEY-LISS
DOI: 10.1002/chir.10270
Keywords
optical rotation; density functional theory; absolute configuration
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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-CH3-phenyl glycidic acid methyl ester; 5, 2-(l-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. (C) 2003 Wiley-Liss, Inc.
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