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

0345152 - ÚFCH JH 2011 RIV NL eng J - Journal Article
Matos, I. - Pérez-Mayoral, E. - Soriano, E. - Zukal, Arnošt - Martín-Aranda, R. M. - López-Peinado, A. J. - Fonseca, I. - Čejka, Jiří
Experimental and theoretical study of pyrazole N-alkylation catalyzed by basic modified molecular sieves.
Chemical Engineering Journal. Roč. 161, č. 3 (2010), s. 377-383. ISSN 1385-8947. E-ISSN 1873-3212
R&D Projects: GA AV ČR 1QS400400560
Institutional research plan: CEZ:AV0Z40400503
Keywords : pyrazole alkylation * basic mesoporous materials * reaction mechanism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.074, year: 2010

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.
Permanent Link: http://hdl.handle.net/11104/0186484