title: Absolute configurations, predominant conformations, and tautomeric structures of enantiomeric tert-butylphenylphosphinothioic acid.
abstract: Vibrational absorption and circular dichroism spectra of dextrorotatory, levorotatory, and racemic mixture of tert-butylphenylphosphinothioic acid have been measured in CCl(4) 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 most stable conformation, the absorption and VCD spectra are predicted ab initio using the B3LYP functional with 6-31G*, 6-311G(2d, 2p), 6-31+G, and 6-311G(3df, 3pd) basis sets. A different functional, B3PW91, was also used with the 6-31G* basis set. The predicted spectra are compared to the experimental spectra. The comparison indicates that (-)-tert-butylphenylphosphinothioic acid is of the (S)-configuration and exists in only one tautomeric structure and one conformation in CCl(4) solution.
authors.affiliation: Center of Molecular and Macromolecular Studies, Polish Academy of Sciences, 93-236 Łódz, Sienkiewicza 112, Poland.
authors.forename: F
authors.initials: F
authors.lastname: Wang
authors.forename: P L
authors.initials: PL
authors.lastname: Polavarapu
authors.forename: J
authors.initials: J
authors.lastname: Drabowicz
authors.forename: M
authors.initials: M
authors.lastname: Mikołajczyk
authors.forename: P
authors.initials: P
authors.lastname: Łyzwa