About: Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate

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About: Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S1386142513003880
Description	The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of the vibrations was done using GAR2PED program. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper conjugative interaction and charge delocalization have been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The red shift of the NH stretching wave number in the IR spectrum with a strong intensity from the computed wave number indicates the weakening of the N-H bond resulting in proton transfer to the neighboring oxygen. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of the vibrations was done using GAR2PED program. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper conjugative interaction and charge delocalization have been analyzed using NBO analysis. The calculated geometrical parameters are in agreement with that of similar derivatives. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The red shift of the NH stretching wave number in the IR spectrum with a strong intensity from the computed wave number indicates the weakening of the N-H bond resulting in proton transfer to the neighboring oxygen. (en)
Title	Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate (en)
skos:prefLabel	Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate Vibrational spectroscopic investigations and computational study of 5-Chloro-2-[4-(trifluoromethyl)phenylcarbamoyl]phenyl acetate (en)
skos:notation	RIV/00216208:11160/13:10145617!RIV14-MSM-11160___
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	August
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Vinšová, Jarmila
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	Univerzita Karlova v Praze / Farmaceutická fakulta v Hradci Králové
http://linked.open...dnocenehoVysledku	114010
http://linked.open...ai/riv/idVysledku	RIV/00216208:11160/13:10145617
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Salicylanilides; FT-Raman; FT-IR (en)
http://linked.open.../riv/klicoveSlovo	Salicylanilides FT-Raman FT-IR
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[DCB09A7CC791]
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	6 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	112
http://linked.open...iv/tvurceVysledku	Vinšová, Jarmila Panicker, C. Yohannan Varghese, Hema Tresa Van Alsenoy, Christian John, Koshy Mariamma, K. C.
http://linked.open...ain/vavai/riv/wos	000321404300022
issn	1386-1425
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.saa.2013.04.052
http://localhost/t...ganizacniJednotka	11160

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