Theoretical Insight into the Effect of Fluorine-Functionalized Metal-Organic Framework Supported Palladium Single-Site Catalyst in the Ethylene Dimerization Reaction.

Tytuł:: Theoretical Insight into the Effect of Fluorine-Functionalized Metal-Organic Framework Supported Palladium Single-Site Catalyst in the Ethylene Dimerization Reaction.
Autorzy:: Ortega DE; Centro Integrativo de Biología y Química Aplicada (CIBQA), Universidad Bernardo O'Higgins, Santiago, 8370854, Chile.
Źródło:: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2021 Jul 16; Vol. 27 (40), pp. 10413-10421. Date of Electronic Publication: 2021 Jun 04.
Typ publikacji:: Journal Article
Język:: English
Imprint Name(s):: Original Publication: Weinheim, Germany : Wiley-VCH
MeSH Terms:: Metal-Organic Frameworks*
Dimerization ; Ethylenes ; Fluorine ; Palladium
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Grant Information:: 3190252 Fondo Nacional de Desarrollo Científico y Tecnológico; 77200068 Programa Atracción e Inserción de Capital Humano Avanzado, PAI
Contributed Indexing:: Keywords: DFT calculations; ethylene dimerization; fluorine-functionalization; heterogeneous catalysts; metal-organic frameworks
Substance Nomenclature:: 0 (Ethylenes)
0 (Metal-Organic Frameworks)
284SYP0193 (Fluorine)
5TWQ1V240M (Palladium)
Entry Date(s):: Date Created: 20210517 Date Completed: 20210720 Latest Revision: 20210720
Update Code:: 20240105
DOI:: 10.1002/chem.202101072
PMID:: 33999443
: Czasopismo naukowe

Pełny tekst

Ethylene dimerization reaction is one of the most common mechanisms for the production of 1-butene. Recently, metal-organic frameworks (MOFs) have received extensive attention in this area since they combine all the advantages of homogeneous and heterogeneous catalysts in a single compound. Here a computational mechanistic study of MOF-supported palladium single-site catalyst for ethylene dimerization reaction is reported. Catalytic systems with both biphenyl-type backbone as organic ligand and its fluorine-functionalization have been investigated to reveal the origin of ligand effects on the catalytic activity and selectivity. The calculations revealed that the nonfluorinated palladium MOF catalyst undergoes dimerization over isomerization reaction. Then the influence of the fluorine-functionalized organic ligand was compared in the dimerization catalytic cycle, which was strongly favored in terms of activity and selectivity. Catalyst-substrate interactions were analyzed by energy decomposition analysis revealing the critical role of ligand backbone functionalization on the activity. This theoretical analysis identified three chemically meaningful dominant effects on these catalysts; steric, electrostatic and charge transfer effects. The steric effects promote nonfluorinated MOF catalyst, whereas the electrostatic effects are the dominant factor that promotes its fluorinated counterpart. This theoretical study provides feedback with future experimental studies about the role of fluorine ligand functionalization in palladium MOF catalysts for ethylene dimerization reaction.
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