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Title:COMBINED EXPERIMENTAL AND THEORETICAL STUDIES ON THE VIBRATIONAL AND ELECTRONIC SPECTRA OF 5-QUINOLINECARBOXALDEHYDE
Author(s):Kumru, Mustafa
Contributor(s):Bardakci, Tayyibe; Kocademir, Mustafa
Subject(s):Comparing theory and experiment
Abstract:noindent Experimental and theoretical investigations have been performed on the structure, vibrational and electronic spectra of 5-quinolinecarboxaldehyde (5QC). The 4000-50 wn region FT-IR and FT-Raman and the 190-1100 nm region UV�Vis spectra of 5QC were recorded at the room temperature. Structural and spectroscopic properties of the cis and trans conformers of 5QC were calculated by Hartree-Fock (HF) and B3LYP density functional methods using the 6-311++G(d,p) basis set. Although calculated B3LYP frequencies are found to be closer to the experimental frequencies than the HF calculation results, scaled frequencies of both HF and B3LYP levels are in good agreement with the experimental spectra. The time-dependent density functional theory (TDDFT) is also used to find excitation energies, absorption wavelength, oscillator strengths and HOMO and LUMO energies of the title molecule.\ noindent Keywords: FT-IR, FT-Raman, and UV-vis spectra; HF; DFT, HOMO-LUMO.\ noindent 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. Aky�rek, Spectrochim. Acta Part A, 113 (2013) 72�79.\ 5. M. Kumru, et al., Spectrochimica Acta Part A, 134 (2015) 81�89.\ noindent This work was supported by the Scientific Research Fund of Fatih University under the project number P50011001G (1457).
Issue Date:26-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79126
Date Available in IDEALS:2016-01-05


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