About: Theoretical Interpretation of the Ionic Liquid Phase Role in the (R)-Ru-BINAP Catalyzed Hydrogenation of Methylacetoacetate

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	ecently, the work focusing on the role of alkyl chain length in the N[R,222][Tf2N] ionic liquids and its reflection in the kinetic parameters of stereoselective hydrogenation of methylacetoacetate over (R)-[RuCl(binap)(p-cymene)]Cl complex was reported. Irregular trends in the principle parameter of enantioselectivity were observed. Here, a possible theoretical explanation of such irregular trends elucidated with the help of molecular simulations methods is presented. A stepwise approach is proposed for evaluating the energetically most stable conformers of a series of individual N[R,222][Tf2N] for the interpretation of selectivity-structure effects observed experimentally. Initially, Monte Carlo molecular mechanics was used followed by a semi-empirical PM3 method to elucidate also the characteristic thermodynamic functions of state and theoretical molecular spectra. The density functional theory was finally applied. The specific absolute entropy data revealed that due to the partition of the cation and anion twisted closer approach the ionic liquids N[8,222][Tf2N] and N[12,222][Tf2N] may stabilize the structures of the (R)-[RuCl(binap)(p-cymene)]Cl complex. ecently, the work focusing on the role of alkyl chain length in the N[R,222][Tf2N] ionic liquids and its reflection in the kinetic parameters of stereoselective hydrogenation of methylacetoacetate over (R)-[RuCl(binap)(p-cymene)]Cl complex was reported. Irregular trends in the principle parameter of enantioselectivity were observed. Here, a possible theoretical explanation of such irregular trends elucidated with the help of molecular simulations methods is presented. A stepwise approach is proposed for evaluating the energetically most stable conformers of a series of individual N[R,222][Tf2N] for the interpretation of selectivity-structure effects observed experimentally. Initially, Monte Carlo molecular mechanics was used followed by a semi-empirical PM3 method to elucidate also the characteristic thermodynamic functions of state and theoretical molecular spectra. The density functional theory was finally applied. The specific absolute entropy data revealed that due to the partition of the cation and anion twisted closer approach the ionic liquids N[8,222][Tf2N] and N[12,222][Tf2N] may stabilize the structures of the (R)-[RuCl(binap)(p-cymene)]Cl complex. (en)
Title	Theoretical Interpretation of the Ionic Liquid Phase Role in the (R)-Ru-BINAP Catalyzed Hydrogenation of Methylacetoacetate Theoretical Interpretation of the Ionic Liquid Phase Role in the (R)-Ru-BINAP Catalyzed Hydrogenation of Methylacetoacetate (en)
skos:prefLabel	Theoretical Interpretation of the Ionic Liquid Phase Role in the (R)-Ru-BINAP Catalyzed Hydrogenation of Methylacetoacetate Theoretical Interpretation of the Ionic Liquid Phase Role in the (R)-Ru-BINAP Catalyzed Hydrogenation of Methylacetoacetate (en)
skos:notation	RIV/67985858:_____/14:00427591!RIV15-MPO-67985858
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(FR-TI3/057)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Klusoň, Petr Šolcová, Olga Dytrych, Pavel
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 chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	50247
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/14:00427591
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ionic liquids; chiral catalysis; Ru-BINAP complex (en)
http://linked.open.../riv/klicoveSlovo	Ionic liquids Ru-BINAP complex chiral catalysis
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[6B4E7D6A7547]
http://linked.open...i/riv/nazevZdroje	Reaction Kinetics Mechanism and Catalysis
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	*Research and development of paints with usage of ionic liquids.
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	111
http://linked.open...iv/tvurceVysledku	Klusoň, Petr Šolcová, Olga Dytrych, Pavel Slater, M.
http://linked.open...ain/vavai/riv/wos	000332977400005
issn	1878-5190
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s11144-013-0659-x

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