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Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves
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SYSNO ASEP 0345152 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves Author(s) Matos, I. (PT)
Pérez-Mayoral, E. (ES)
Soriano, E. (ES)
Zukal, Arnošt (UFCH-W) RID
Martín-Aranda, R. M. (ES)
López-Peinado, A. J. (ES)
Fonseca, I. (PT)
Čejka, Jiří (UFCH-W) RID, ORCID, SAISource Title Chemical Engineering Journal. - : Elsevier - ISSN 1385-8947
Roč. 161, č. 3 (2010), s. 377-383Number of pages 7 s. Language eng - English Country NL - Netherlands Keywords pyrazole alkylation ; basic mesoporous materials ; reaction mechanism Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects 1QS400400560 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000280259200010 DOI 10.1016/j.cej.2009.09.040 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
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