title: Vibrational spectroscopic study of dehydroacetic acid and its cinnamoyl pyrone derivatives.
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.
authors: Department of Physical Chemistry and Material Science, Budapest University of Technology and Economics, H-1521 Budapest, Budafoki út 8, Hungary; Institute of Chemical Technologies und Analytics, Vienna University of Technology, A-1060 Vienna, Getreidemarkt 9/164-EC, Austria. Electronic address: fbilles@mail.bme.hu.
authors: Ferenc
authors: F
authors: Billes
authors: Department of Analytical Chemistry, P.J. Šafárik University, SK-04154 Košice, Moyzesova 11, Slovak Republic.
authors: Lenka
authors: L
authors: Elečková
authors: Institute of Chemical Technologies und Analytics, Vienna University of Technology, A-1060 Vienna, Getreidemarkt 9/164-EC, Austria. Electronic address: hans.mikosch@tuwien.ac.at.
authors: Hans
authors: H
authors: Mikosch
authors: Department of Analytical Chemistry, P.J. Šafárik University, SK-04154 Košice, Moyzesova 11, Slovak Republic. Electronic address: vasil.andruch@upjs.sk.
authors: Vasil
authors: V
authors: Andruch
mesh_terms: D011753:Pyrones / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D011753:Pyrones; C027493:dehydroacetic acid
keywords: Atomic net charges; Infrared and Raman spectra; Optimized structure; Quantum chemical calculations; Substituent effects; α-Pyron derivatives