About: Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid

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About: Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid (en)
skos:prefLabel	Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 4-hydroxy-2-oxo-1,2-dihydroquinoline-7-carboxylic acid (en)
skos:notation	RIV/62157124:16370/14:43872699!RIV15-MSM-16370___
http://linked.open...avai/riv/aktivita	V
http://linked.open...avai/riv/aktivity	V
http://linked.open...iv/cisloPeriodika	March
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Jampílek, Josef
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Veterinární a farmaceutická univerzita Brno / Farmaceutická fakulta
http://linked.open...dnocenehoVysledku	46586
http://linked.open...ai/riv/idVysledku	RIV/62157124:16370/14:43872699
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Quinoline; PED; MEP; FTIR; FT-Raman; DFT (en)
http://linked.open.../riv/klicoveSlovo	Quinoline FT-Raman FTIR PED DFT MEP
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[FA8436BFA1E7]
http://linked.open...i/riv/nazevZdroje	Spectrochimica acta part A-molecular and biomolecular spectroscopy
http://linked.open...in/vavai/riv/obor	FR
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	121
http://linked.open...iv/tvurceVysledku	Jampílek, Josef Varghese, Hema Tresa Van Alsenoy, Christian Musioł, Robert Anto, P. L. Panicker, Cyohannan Yohannan Ulahannan, Rajeev T
http://linked.open...ain/vavai/riv/wos	000331341100054
issn	1386-1425
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.saa.2013.10.114
http://localhost/t...ganizacniJednotka	16370

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