Vibrational circular dichroism and absolute configuration of chiral sulfoxides: tert-butyl methyl sulfoxide |
| |
Authors: | Aamouche A Devlin F J Stephens P J Drabowicz J Bujnicki B Mikołajczyk M |
| |
Institution: | Department of Chemistry, University of Southern California, Los Angeles 90089-0482, USA. |
| |
Abstract: | Mid-infrared vibrational unpolarised absorption and vibrational circular dichroism (VCD) spectra of CCl4 solutions of tert-butyl methyl sulfoxide (1) are reported. The spectra are compared to ab initio density functional theory (DFT) calculations carried out using two functionals, B3PW91 and B3LYP, and two basis sets, 6-31G* and TZ2P. The VCD spectra are calculated using Gauge-invariant atomic orbitals (GIAOs). The analysis of the VCD spectrum confirms the R(-)/S(+) absolute configuration of 1. The advantages and disadvantages of VCD spectroscopy in determining the absolute configurations of chiral sulfoxides are discussed. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|