About: Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Herein we report on the experimental and theoretical study of pyrazole alkylation catalyzed by basic mesoporous materials. (Cs)Al-SBA-15 or DEAPTS/MCM-4,1 differing in textural properties and compositions, were found to be efficient catalysts for pyrazole alkylation with different reactive alkyl bromides under thermal activation. They constitute the first examples of modified molecular sieves catalyzing this highly used transformation, showing a higher catalytic activity than other previously reported catalysts. DEAPTS/MCM-41 whose catalytic centers are tertiary amines resulting in the best catalyst for the investigated reactions. Furthermore, the catalytic pyrazole alkylation has been clarified by studying the reaction mechanism using computational approach. Herein we report on the experimental and theoretical study of pyrazole alkylation catalyzed by basic mesoporous materials. (Cs)Al-SBA-15 or DEAPTS/MCM-4,1 differing in textural properties and compositions, were found to be efficient catalysts for pyrazole alkylation with different reactive alkyl bromides under thermal activation. They constitute the first examples of modified molecular sieves catalyzing this highly used transformation, showing a higher catalytic activity than other previously reported catalysts. DEAPTS/MCM-41 whose catalytic centers are tertiary amines resulting in the best catalyst for the investigated reactions. Furthermore, the catalytic pyrazole alkylation has been clarified by studying the reaction mechanism using computational approach. (en)
Title	Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves (en)
skos:prefLabel	Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves (en)
skos:notation	RIV/61388955:_____/10:00345152!RIV11-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1QS400400560), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Zukal, Arnošt Čejka, Jiří
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	258255
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/10:00345152
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	pyrazole alkylation; basic mesoporous materials; reaction mechanism (en)
http://linked.open.../riv/klicoveSlovo	basic mesoporous materials pyrazole alkylation reaction mechanism
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[CAD2B3DFC2B9]
http://linked.open...i/riv/nazevZdroje	Chemical Engineering Journal
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (xsd:int)
http://linked.open...vavai/riv/projekt	Joint laboratory of ÚFCH JH and VÚANCH for development of catalytic processes
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	161
http://linked.open...iv/tvurceVysledku	Pérez-Mayoral, E. Zukal, Arnošt Čejka, Jiří Fonseca, I. López-Peinado, A. J. Martín-Aranda, R. M. Matos, I. Soriano, E.
http://linked.open...ain/vavai/riv/wos	000280259200010
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	1385-8947
number of pages	7 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves

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