Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

Full-dimensional Molecular Dynamics Simulation of Electronic Absorption Spectra of Ethyl 1,4-Dihydro-4-Oxoquinoline-3-Carboxylate and its 6-Fluoro and 8-Nitro Derivatives in Dimethyl Sulfoxide

Ján Rimarčík *, Kraiwan Punyain, Vladimír Lukeš, Erik Klein, Anne-Marie Kelterer a, Viktor Milata, Vlasta Brezová

Faculty of Chemical and Food Technology, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovak Republic
a Graz University of Technology, Technikerstrasse 4, A-8010 Graz, Austria

E-mail: *

Abstract: A systematic and comparative theoretical study based on the DFTB+ and ZINDO methods has been performed on the set a of four recently prepared oxo-quinoline derivatives possessing a variety of biological activities. The main goal of this work was the computation of the vibrational broadening of absorption spectra using representative samples of molecular structures created by means of molecular dynamics simulations. Our simulations predicted the uniform distribution of solvent molecules over and under the plane of oxo-quinoline skeleton for all four model molecules solvated in dimethylsulfoxide. Although theoretical electronic energies of the transitions are underestimated, the shapes of the simulated absorption spectra are in good accordance with the experimental UV/Vis data. The employed technique can represent a useful and effective tool for spectra simulations and their deconvolution.

Keywords: Fluoroquinolones; Photosensitive drugs; DFTB; ZINDO; Molecular Dynamics

Full paper in Portable Document Format: acs_0065.pdf

Acta Chimica Slovaca, Vol. 3, No. 2, 2010, pp. 20—29