Abstract
The structural stability of mandelic acid and 3-phenyllactic acid was investigated by Density Functional B3LYP calculations with the 6-311G∗∗ basis set. The two acids were predicted to have non-planar forms with cisoid α-hydroxy moiety with respect to the CO group as their lowest energy structures. From the SCRF=SMD calculations the stability of both acids is predicted to be significantly dependent on the dielectric constant of the solvent. The infrared and Raman spectra of l-mandelic and l-3-phenyllactic acids were compared to the corresponding solid state spectra of the dl-racemic mixtures. The vibrational wavenumbers were computed at the B3LYP level of theory and tentative vibrational assignments were provided on the basis of combined theoretical and experimental infrared and Raman data of the molecules. The 1H and 13C NMR spectra of both acids were interpreted by experimental and DFT calculated chemical shifts of the two acids. The RMSD between experimental and theoretical 1H and 13C chemical shifts for mandelic acid is 0.961 and 6.119ppm, whereas for 3-phenyllactic acid, it is 0.611 and 5.214ppm, respectively.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.