About: Complementary hydrogen bonding of a carboxylato-barbiturate with urea and acetamide: Experimental and theoretical approach

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About: Complementary hydrogen bonding of a carboxylato-barbiturate with urea and acetamide: Experimental and theoretical approach Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A barbiturate derivative, 4-(2,4,6-trioxo-tetrahydro-pyrimidine-5-ylidenemethyl)-benzoic acid (L1) possessing functional complementarity to amides has been synthesized and characterized. Its binding separately with urea and acetamide was monitored using UV-vis, fluorescence and (1)H-NMR spectroscopic titrations. Experiments suggested stronger binding of L1 with urea as compared to acetamide. The solid adducts of L1 prepared separately with urea and acetamide were also characterized using IR, (1)H-NMR spectral and PXRD techniques. Theoretical studies on hydrogen bonded complexes of L1-urea and L1-acetamide in the gas phase, aqueous, and DMSO medium were carried out using density functional theory (DFT) at the B3LYP/6-31G level. The theoretical calculations agreed to the experimental results. A barbiturate derivative, 4-(2,4,6-trioxo-tetrahydro-pyrimidine-5-ylidenemethyl)-benzoic acid (L1) possessing functional complementarity to amides has been synthesized and characterized. Its binding separately with urea and acetamide was monitored using UV-vis, fluorescence and (1)H-NMR spectroscopic titrations. Experiments suggested stronger binding of L1 with urea as compared to acetamide. The solid adducts of L1 prepared separately with urea and acetamide were also characterized using IR, (1)H-NMR spectral and PXRD techniques. Theoretical studies on hydrogen bonded complexes of L1-urea and L1-acetamide in the gas phase, aqueous, and DMSO medium were carried out using density functional theory (DFT) at the B3LYP/6-31G level. The theoretical calculations agreed to the experimental results. (en)
Title	Complementary hydrogen bonding of a carboxylato-barbiturate with urea and acetamide: Experimental and theoretical approach Complementary hydrogen bonding of a carboxylato-barbiturate with urea and acetamide: Experimental and theoretical approach (en)
skos:prefLabel	Complementary hydrogen bonding of a carboxylato-barbiturate with urea and acetamide: Experimental and theoretical approach Complementary hydrogen bonding of a carboxylato-barbiturate with urea and acetamide: Experimental and theoretical approach (en)
skos:notation	RIV/61388955:_____/11:00372959!RIV12-AV0-61388955
http://linked.open...avai/predkladatel	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Záliš, Stanislav
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	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	191371
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/11:00372959
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	barbiturate derivative; binding study; 1H-NMR titration (en)
http://linked.open.../riv/klicoveSlovo	1H-NMR titration barbiturate derivative binding study
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[7DA863584160]
http://linked.open...i/riv/nazevZdroje	Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
http://linked.open...in/vavai/riv/obor	CG
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	83
http://linked.open...iv/tvurceVysledku	Hasan, Md. A. Mishra, L. Seshaditya, A. Záliš, Stanislav
http://linked.open...ain/vavai/riv/wos	000296827600079
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	1386-1425
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.saa.2011.08.079
is http://linked.open...avai/riv/vysledek of	Complementary hydrogen bonding of a carboxylato-barbiturate with urea and acetamide: Experimental and theoretical approach Complementary hydrogen bonding of a carboxylato-barbiturate with urea and acetamide: Experimental and theoretical approach

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