| Abstract
| - Vibrational absorption and circular dichroism spectra of dextrorotatory, levorotatory, and racemicmixture of tert-butylphenylphosphinothioic acid have been measured in CCl4 solutions in the 2000−900 cm-1 region. The conformations for both tautomeric structures of (S)-tert-butylphenylphosphinothioic acid are investigated using the B3LYP functional with the 6-31G* basis set. For the moststable conformation, the absorption and VCD spectra are predicted ab initio using the B3LYPfunctional with 6-31G*, 6-311G(2d, 2p), 6-31+G, and 6-311G(3df, 3pd) basis sets. A differentfunctional, B3PW91, was also used with the 6-31G* basis set. The predicted spectra are comparedto the experimental spectra. The comparison indicates that (−)-tert-butylphenylphosphinothioicacid is of the (S)-configuration and exists in only one tautomeric structure and one conformation inCCl4 solution.
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