Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62157124%3A16370%2F14%3A43872699" target="_blank" >RIV/62157124:16370/14:43872699 - isvavai.cz</a>
Výsledek na webu
<a href="http://dx.doi.org/10.1016/j.saa.2013.10.114" target="_blank" >http://dx.doi.org/10.1016/j.saa.2013.10.114</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2013.10.114" target="_blank" >10.1016/j.saa.2013.10.114</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid
Popis výsledku v původním jazyce
Quinoline derivatives have good nonlinear optical properties and have been extensively studied due to their great potential application in the field of organic light emitting diodes. Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman activities of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid in the ground state were reported. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. The synthesis, 1H NMR and PES scan results are also discussed. Nonlinear optical behavior of the examined molecule was investigated by the determination of first hyperpolarizability. The calculated HOMO and LUMO energies show the chemical activity of the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives.
Název v anglickém jazyce
Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid
Popis výsledku anglicky
Quinoline derivatives have good nonlinear optical properties and have been extensively studied due to their great potential application in the field of organic light emitting diodes. Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman activities of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid in the ground state were reported. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. The synthesis, 1H NMR and PES scan results are also discussed. Nonlinear optical behavior of the examined molecule was investigated by the determination of first hyperpolarizability. The calculated HOMO and LUMO energies show the chemical activity of the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives.
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
FR - Farmakologie a lékárnická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
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Návaznosti
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Ostatní
Rok uplatnění
2014
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Spectrochimica acta part A-molecular and biomolecular spectroscopy
ISSN
1386-1425
e-ISSN
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Svazek periodika
121
Číslo periodika v rámci svazku
March
Stát vydavatele periodika
GB - Spojené království Velké Británie a Severního Irska
Počet stran výsledku
11
Strana od-do
404-414
Kód UT WoS článku
000331341100054
EID výsledku v databázi Scopus
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