Publications in Scientific Journals:
F. Billes, L. Elečková, H. Mikosch, V. Andruch:
"Vibrational spectroscopic study of dehydroacetic acid and its cinnamoyl pyrone derivatives";
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,
146
(2015),
97
- 112.
English abstract:
The infrared and Raman spectra of dehydroacetic acid and some of its derivatives were measured. The assignments of the vibrational bands were based on quantum chemical calculations and normal coordinate analysis. The optimized structures, atomic net charges and dipole moments of the investigated molecules were also results of our quantum chemical calculations. The analysis of the last properties made possible a deeper insight into the structure and substituent effect on the investigated molecules. One of them is presented in the graphical abstract.
Keywords:
α-pyron derivatives, quantum chemical calculations, optimized structure, atomic net charges, substituent effects, infrared and Raman spectra
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1016/j.saa.2015.03.010
Created from the Publication Database of the Vienna University of Technology.