Title
Vibrational spectroscopic, <tex>$^{1}H$</tex> NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1, 2-dihydroquinoline-8-carboxylic acid Vibrational spectroscopic, <tex>$^{1}H$</tex> NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1, 2-dihydroquinoline-8-carboxylic acid
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Oxford ,
Subject
Chemistry
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Volume/pages
121(2014) , p. 445-456
ISSN
1386-1425
ISI
000331341100059
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
FT-IR, FT-Raman and H-1 NMR spectra of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid were recorded and obtained data were confronted with the computed using Gaussian09 software package. DFT/B3LYP, B3PW91 calculations have been done using 6-31G* and SDD basis sets, to investigate the vibrational frequencies and geometrical parameters. The assignments of the normal modes are done by potential energy distribution (PED) calculations. The calculated first hyperpolarizability is comparable with the reported values of similar quinoline derivatives and is an attractive object for future studies of non-linear optics. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. MEP predicts the most reactive part in the molecule. The calculated H-1 NMR results are in good agreement with experimental data. (C) 2013 Elsevier B.V. All rights reserved.
E-info
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