Thermochemistry of Ionic Liquid-Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Isomerization and Transalkylation oftert-Butylbenzenes

2008 ◽  
Vol 112 (44) ◽  
pp. 11273-11282 ◽  
Author(s):  
Sergey P. Verevkin ◽  
Svetlana A. Kozlova ◽  
Vladimir N. Emel’yanenko ◽  
Peter Goodrich ◽  
Christopher Hardacre
Keyword(s):  
Ionic Liquid ◽  
Theoretical Study ◽  
Chemical Equilibria ◽  
Catalyzed Reactions

Thermochemistry of Ionic Liquid Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Izomerization and Transalkylation oftert-Amylbenzenes

2009 ◽  
Vol 113 (38) ◽  
pp. 12704-12710 ◽  
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Alexey V. Toktonov ◽  
Peter Goodrich ◽  
Christopher Hardacre
Keyword(s):  
Ionic Liquid ◽  
Theoretical Study ◽  
Chemical Equilibria ◽  
Catalyzed Reactions

scholarly journals The nature of interactions between [Cu2Cl3]−-based ionic liquid and thiophene – A theoretical study

2016 ◽  
Vol 20 (3) ◽  
pp. 303-306 ◽  
Author(s):  
Renqing Lü ◽  
Dong Liu ◽  
Yukun Lu ◽  
Shutao Wang
Keyword(s):  
Ionic Liquid ◽  
Theoretical Study

Experimental and theoretical study of carbohydrate–ionic liquid interactions

2015 ◽  
Vol 127 ◽  
pp. 316-324 ◽  
Author(s):  
El-Sayed R.E. Hassan ◽  
Fabrice Mutelet ◽  
Mohammed Bouroukba
Keyword(s):  
Ionic Liquid ◽  
Theoretical Study

scholarly journals An Isolable Mononuclear Palladium(I) Amido Complex

2021 ◽  
Author(s):  
jian Liu ◽  
Melissa Bollmeyer ◽  
Yujeong Kim ◽  
Dengmengfei Xiao ◽  
Samantha N. Macmillan ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
Primary Amines ◽  
Dispersion Force ◽  
Paramagnetic Resonance ◽  
X Ray ◽  
X Ray Crystallography ◽  
Pauli Repulsion ◽  
Catalyzed Reactions ◽  
Electron Paramagnetic

Mononuclear Pd(I) species are putative intermediates in Pd-catalyzed reactions, but our knowledge about them is limited due to difficulties in accessing them. Herein, we report the isolation of a Pd(I) amido complex, [(BINAP)Pd(NHArTrip )] (BINAP = 2,2′- bis(diphenylphosphino)-1,1′-binaphthalene, ArTrip = 2,6-bis(2’,4’,6’-triisopropylphenyl)phenyl), from the reaction of (BINAP)PdCl2 with LiNHArTrip. This Pd(I) amido species has been characterized by X-ray crystallography, electron paramagnetic resonance, and multi-edge Pd Xray absorption spectroscopy. Theoretical study revealed that, while the 3-electron-2-center π interaction between Pd and N in the Pd(I) complex imposes severe Pauli repulsion in its Pd–N bond, pronounced attractive inter-ligand dispersion force aids its stabilization. In accord with its electronic features, reactions of homolytic Pd–N bond cleavage and deprotonation of primary amines are observed on the Pd(I) amido complex.

scholarly journals Synthesis of Pyrazolo-Fused 4-Azafluorenones in an Ionic Liquid. Mechanistic Insights by Joint Studies Using DFT Analysis and Mass Spectrometry

Catalysts ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 820
Author(s):  
Efraín Polo ◽  
Valentina Arce-Parada ◽  
Xaviera A. López-Cortés ◽  
Jesús Sánchez-Márquez ◽  
Alejandro Morales-Bayuelo ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Density Functional ◽  
Room Temperature ◽  
Theoretical Study ◽  
Environmentally Benign ◽  
Reaction Conditions ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Three Component Reaction ◽  
Work Up

A series of pyrazolo-fused 4-azafluorenones (indeno[1,2-b]pyrazolo[4,3-e]pyridines, IPP) were synthesized via the three-component reaction between arylaldehydes, 3-methyl-1H-pyrazol-5-amine and 1,3-indanedione in an ionic liquid as a catalyst at room temperature. The applied synthetic route has the advantages of easy work-up under mild reaction conditions presenting moderate yields and an environmentally benign procedure. A theoretical study based on conceptual-density functional theory has been done, bond reactivity indices have been calculated and an electrophilic and nucleophilic character of localized orbitals has been determined to analyze the possible electronic mechanisms.

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