Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62157124%3A16370%2F14%3A43872698" target="_blank" >RIV/62157124:16370/14:43872698 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S1386142513012912" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1386142513012912</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2013.10.113" target="_blank" >10.1016/j.saa.2013.10.113</a>
Alternative languages
Result language
angličtina
Original language name
Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid
Original language description
FT-IR, FT-Raman and 1H 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 1H NMR results are in good agreement with experimental data.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
FR - Pharmacology and apothecary chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica acta part A-molecular and biomolecular spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
121
Issue of the periodical within the volume
March
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
445-456
UT code for WoS article
000331341100059
EID of the result in the Scopus database
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