| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1231906 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015 | 16 Pages |
•DFT calculation for the optimized molecular structures of the discussed γ-pyrones.•Evaluation of NBO atomic net charges.•Measurement and simulation of their vibrational spectra.•Assignment and evaluation of these spectra.
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.
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