About: Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid

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About: Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S1386142513012912
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. 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. (en)
Title	Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid (en)
skos:prefLabel	Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid Vibrational spectroscopic, 1H NMR and quantum chemical computational study of 4-hydroxy-2-oxo-1,2-dihydroquinoline-8-carboxylic acid (en)
skos:notation	RIV/62157124:16370/14:43872698!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	53348
http://linked.open...ai/riv/idVysledku	RIV/62157124:16370/14:43872698
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	[483A97C5687F]
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	000331341100059
issn	1386-1425
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.saa.2013.10.113
http://localhost/t...ganizacniJednotka	16370

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