About: Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H center dot center dot center dot O=C interaction

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About: Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H center dot center dot center dot O=C interaction Goto Sponge Distinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A set of organic compounds (pyrazole ester derivatives, viz. 5-[3-(substituted)-propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester and 5-[2-(substituted)-ethoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester) was synthesized and their affinity and stability towards the acetone molecule were tested by NMR. Further, the host guest complex formed has been studied by cyclic voltammetric titration. Interestingly, the acetone molecule selectively bound to the methyl group of the pyrazole moiety and stabilized the system. These findings are also supported by quantum chemical calculations using the DFT/B-LYP/TZVPP method. Apart from hydrogen bonding, an important role in stabilizing the complex is also played by the C H center dot center dot center dot pi interaction governed by dispersion energy. The study proves that a methyl-substituted pyrazol ester can act as a receptor for acetone. A set of organic compounds (pyrazole ester derivatives, viz. 5-[3-(substituted)-propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester and 5-[2-(substituted)-ethoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester) was synthesized and their affinity and stability towards the acetone molecule were tested by NMR. Further, the host guest complex formed has been studied by cyclic voltammetric titration. Interestingly, the acetone molecule selectively bound to the methyl group of the pyrazole moiety and stabilized the system. These findings are also supported by quantum chemical calculations using the DFT/B-LYP/TZVPP method. Apart from hydrogen bonding, an important role in stabilizing the complex is also played by the C H center dot center dot center dot pi interaction governed by dispersion energy. The study proves that a methyl-substituted pyrazol ester can act as a receptor for acetone. (en)
Title	Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H center dot center dot center dot O=C interaction Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H center dot center dot center dot O=C interaction (en)
skos:prefLabel	Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H center dot center dot center dot O=C interaction Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C-H center dot center dot center dot O=C interaction (en)
skos:notation	RIV/61388963:_____/14:00434917!RIV15-GA0-61388963
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Hobza, Pavel Gnanasekaran, Ramachandran
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 organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	44295
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/14:00434917
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	O hydrogen bonds; noncovalent interactions; pi interactions (en)
http://linked.open.../riv/klicoveSlovo	O hydrogen bonds pi interactions noncovalent interactions
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[308BB894ECCE]
http://linked.open...i/riv/nazevZdroje	New Journal of Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	9 (xsd:int)
http://linked.open...vavai/riv/projekt	Controlling structure and function of biomolecules at the molecular scale: theory meets experiment
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	38
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Kumar, R. Singh, P. Gnanasekaran, Ramachandran Khanna, R. S. Singh, V. P. Srivastava, P. Srivastava, Pa. Tewari, A. K.
http://linked.open...ain/vavai/riv/wos	000342725800033
issn	1144-0546
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c4nj00679h

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