About: Molecular Basis of LFER. Simple Model for the Estimation of Bronsted Exponent in Acid-Base Catalysis

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A simple model was proposed allowing to estimate the Bronsted exponents in acid-base catalysis on the basis of the pK values of the species participating in the proton transfer process. The approach was tested using the experimental data on the basically catalyzed halogenation of carbonyl compounds and on the proton removal from nitroalkanes. It has been shown that the model is able to reproduce the Bronsted exponents not only in the case of %22ordinary%22 Bronsted plots with the slope within the expected range 0-1 but also for unusual plots with negative slopes. In addition, the proposed model opens the possibility of calculation of the activation energies of a given proton transfer reaction and also provides straightforward theoretical justification for the validity of the Hammond postulate in these reactions. A simple model was proposed allowing to estimate the Bronsted exponents in acid-base catalysis on the basis of the pK values of the species participating in the proton transfer process. The approach was tested using the experimental data on the basically catalyzed halogenation of carbonyl compounds and on the proton removal from nitroalkanes. It has been shown that the model is able to reproduce the Bronsted exponents not only in the case of %22ordinary%22 Bronsted plots with the slope within the expected range 0-1 but also for unusual plots with negative slopes. In addition, the proposed model opens the possibility of calculation of the activation energies of a given proton transfer reaction and also provides straightforward theoretical justification for the validity of the Hammond postulate in these reactions. (en) Byl navržen jednoduchý model dovolující odhadnout hodnotu Bronstedova koeficientu v acidobazické katalyze na základě pK hodnot molekul, účastnících se reakce přenosu protonu. Přístup byl testován užitím experimentálních dat pro bazicky katalysovanou bromaci karbonylových sloučenin a ionizace nitroalkanů. Bylo ukázáno, že model je schopný reprodukovat hodnoty Bronstedova exponentu nejen v případě „normálních“ Bronstedových závislostí se směrnicí v očekávaném rozmezí 0-1, ale i pro neobvyklé případy závislostí s negativními směrnicemi. Kromě toho navržený model otvírá možnost výpočtu aktivačních energií v reakcích přenosu protonu a také dovoluje teoreticky podložit platnost Hammondova postulátu v těchto reakcích. (cs)
Title	Molecular Basis of LFER. Simple Model for the Estimation of Bronsted Exponent in Acid-Base Catalysis Molekulární základy LFER. Jednoduchý model pro odhad Bronstedova exponentu v acidobazické katalýze (cs) Molecular Basis of LFER. Simple Model for the Estimation of Bronsted Exponent in Acid-Base Catalysis (en)
skos:prefLabel	Molecular Basis of LFER. Simple Model for the Estimation of Bronsted Exponent in Acid-Base Catalysis Molekulární základy LFER. Jednoduchý model pro odhad Bronstedova exponentu v acidobazické katalýze (cs) Molecular Basis of LFER. Simple Model for the Estimation of Bronsted Exponent in Acid-Base Catalysis (en)
skos:notation	RIV/67985858:_____/05:00028020!RIV06-AV0-67985858
http://linked.open.../vavai/riv/strany	2121;2133
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	12
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Ponec, Robert
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	530994
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/05:00028020
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	acidity; bronsted acids; proton transfer (en)
http://linked.open.../riv/klicoveSlovo	acidity proton transfer bronsted acids
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[35FD4777B006]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	69
http://linked.open...iv/tvurceVysledku	Ponec, Robert
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	0010-0765
number of pages	13 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Molecular Basis of LFER. Simple Model for the Estimation of Bronsted Exponent in Acid-Base Catalysis

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