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Title:Experimental And Theoretical Studies On The Electronic Absorption Spectra Of Quinoline Carboxaldehydes
Author(s):Kumru, Mustafa
Contributor(s):Alfanda, Haidar M; Kocademir, Mustafa
Subject(s):Comparing theory and experiment
Abstract:We have investigated electronic spectra of some quinoline carboxaldehydes dissolved in water by UV-vis measurements in the range of 190-1100 nm and by theoretical calculations with density functional theory (DFT). The geometrical structures of the quinoline carboxaldehydes have been obtained at the B3LYP/6-311++G(d,p) level, while the electronic absorption spectra have been simulated in water by using time-dependent DFT at the same level. Theoretical and experimental spectra agree to each other very well. Keywords: Electronic spectra, Quinoline carboxaldehydes, DFT [1] V. Kucuk, A. Altun, M. Kumru, Spectrochim. Acta Part A 85 (2012)9298. [2] M. Kumru, V. Kucuk, T. Bardakci, Spectrochim. Acta Part A 90(2012)2834. [3] M. Kumru, V. Kucuk, M. Kocademir, Spectrochim. Acta Part A, 96 (2012) 242251. [4] M. Kumru, V. Kucuk, P. Akyürek, Spectrochim. Acta Part A, 113 (2013) 72–79.
Issue Date:2014-06-18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Kumru, M.; Alfanda, H.M.; Kocademir, M. EXPERIMENTAL AND THEORETICAL STUDIES ON THE ELECTRONIC ABSORPTION SPECTRA OF QUINOLINE CARBOXALDEHYDES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WI05
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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