Title
Infrared, Raman and ultraviolet with circular dichroism analysis and theoretical calculations of tedizolid
Author
Katarzyna Michalska, Mikołaj Mizera, Kornelia Lewandowska, Judyta Cielecka-Piontek
Year
2016
Journal
Journal of Molecular Structure
Abstract
Tedizolid is the newest antibacterial agent from the oxazolidinone class. For its identification, FT-IR (2000–400 cm−1) and Raman (2000–400 cm−1) analyses were proposed. Studies of the enantiomeric purity of tedizolid were conducted based on ultraviolet–circular dichroism (UV-CD) analysis. Density functional theory (DFT) with the B3LYP hybrid functional and 6-311G(2df,2pd) basis set was used for support of the analysis of the FT-IR and Raman spectra. Theoretical methods made it possible to conduct HOMO and LUMO analysis, which was used to determine the charge transfer for two tedizolid enantiomers. Molecular electrostatic potential maps were calculated with the DFT method for both tedizolid enantiomers. The relationship between the results ofab initio calculations and knowledge about the chemical–biological properties of R- andS-tedizolid enantiomers is also discussed.
Instrument
J-715
Keywords
Circular dichroism, Stereochemistry, Pharmaceutical