1 research outputs found
Detailed Assignment of the CH Chromophores in Methyl Mandelate and Mandelic Acid: A Multi-Experimental Approach Using Polarized FTIR Microspectroscopy of Sublimated Crystals
A sublimation cell for the characterization of microcrystals
using
Fourier transform infrared (FTIR) microspectroscopy was constructed
and applied to methyl mandelate and mandelic acid. It was possible
to assign different CH chromophores in the FTIR spectra. Comparison
to quantum chemical calculations, attenuated total reflectance infrared
(ATR-IR) spectra of related compounds, and isotope labeling was used
to support the assignments. Vibrational transition dipole vectors
were deduced from crystal rotation and polarization experiments. The
direction of these vectors can be used to constrain the absolute orientation
of the molecules in the crystal as well as for the assignment of further
vibrational bands