Application of Organometallic Catalysts in API Synthesis

2019 ◽  
pp. 115-160
Author(s):  
Debjit Basu ◽  
Srinivas Achanta ◽  
N. Uday Kumar ◽  
Rajeev Bhudhdev Rehani ◽  
Rakeshwar Bandichhor
Keyword(s):  
Organometallic Catalysts

PHOTOACTIVATION OF ORGANOMETALLIC CATALYSTS

1980 ◽  
Vol 333 (1 Transition Me) ◽  
pp. 188-208 ◽  
Author(s):  
Mark S. Wrighton ◽  
James L. Graff ◽  
Carol L. Reichel ◽  
Robert D. Sanner
Keyword(s):  
Organometallic Catalysts

scholarly journals Inside Cover: Organometallic Catalysts for Use in a Fuel Cell (ChemCatChem 6/2013)

ChemCatChem ◽  
2013 ◽  
Vol 5 (6) ◽  
pp. 1214-1214
Author(s):  
Takahiro Matsumoto ◽  
Kyoungmok Kim ◽  
Hidetaka Nakai ◽  
Takashi Hibino ◽  
Seiji Ogo
Keyword(s):  
Fuel Cell ◽  
Organometallic Catalysts

scholarly journals Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium(III) Hydrogenation Catalyst

2021 ◽  
Author(s):  
Prajay Patel ◽  
Robert Wells ◽  
David Kaphan ◽  
Massimiliano Delferro ◽  
Rex T. Skodje ◽  
...  
Keyword(s):  
Active Site ◽  
Active Sites ◽  
Density Functional ◽  
Computational Models ◽  
Surface Heterogeneity ◽  
Reaction Pathways ◽  
Spectroscopic Techniques ◽  
Organometallic Catalysts ◽  
Heterolytic Cleavage ◽  
Styrene Hydrogenation

<div> <div> <p></p><p><a>A crucial consideration for supported heterogeneous catalysts is the non-uniformity of the active sites, particularly for Supported Organometallic Catalysts (SOMCs). Standard spectroscopic techniques, such as X-ray absorption spectroscopy (XAS), reflect the nature of the most populated sites, which are often intrinsically structurally distinct from the most catalytically active sites. With computational models, often only a few representative structures are used to depict catalytic active sites on a surface, even though there are numerous observable factors of surface heterogeneity that contribute to the kinetically favorable active species. A previously reported study on the mechanism of a surface organovanadium(III) catalyst [(SiO)V<sup>III</sup>(Mes)(THF)] for styrene hydrogenation yielded two possible mechanisms: heterolytic cleavage and redox cycling. These two mechanistic scenarios are challenging to differentiate experimentally based on the kinetic readouts of the catalyst are identical. To showcase the importance of modeling surface heterogeneity and its effect on catalytic activity, density functional theory (DFT) computational models of a series of potential active sites of [(SiO)V<sup>III</sup>(Mes)(THF)] for the reaction pathways are applied in combination with kinetic Monte Carlo (kMC) simulations. Computed results were t then compared to the previously reported experimental kinetic study</a><a>.: 1) DFT free energy reaction pathways indicated the likely active site and pathway for styrene hydrogenation; a heterolytic cleavage pathway requiring a bare tripodal vanadium site. 2) From the kMC simulations, a mixture of the different bond lengths from the support oxygen to the metal center was required to qualitatively describe the experimentally observed kinetic aspects of a supported organovanadium(III) catalyst for olefin hydrogenation. </a>This work underscores the importance of modeling surface heterogeneity in computational catalysis.</p><p></p></div></div>

Sign in / Sign up

Export Citation Format

Share Document