@article { ISI:000366590300006,
	title = {Exploring activity differences between the hydroformylation catalysts: Insights from theory},
	journal = {Journal of Organometallic Chemistry},
	volume = {801},
	year = {2016},
	month = {JAN},
	pages = {30-41},
	publisher = {ELSEVIER SCIENCE SA},
	address = {PO BOX 564, 1001 LAUSANNE, SWITZERLAND},
	abstract = {<p>Hydroformylation catalysis is the most important homogeneous catalysis process of the current day. The current computational investigation aims to understand the nature of the hydroformylation process when monodentate ligands are employed. The complete catalytic cycle for different monodentate ligands bound to the rhodium center has been studied with full quantum chemical calculations, with density functional theory (DFT). To the best of our knowledge, this is the first systematic investigation of the relative free energy surfaces for mono-coordinate monodentate and bi-coordinated monodentate ligands in hydroformylation catalysis. The results indicate that the barriers are lower for the mono-coordinate monodentate species in comparison to the bi-coordinate monodentate, for all the ligand cases studied, indicating higher activity for the mono-coordinate monodentate active species. (C) 2015 Elsevier B.V. All rights reserved.</p>},
	keywords = {Density functional theory (DFT) calculations, Hydroformylation, Monodentate, Rhodium},
	issn = {0022-328X},
	doi = {10.1016/j.jorganchem.2015.10.015},
	author = {Dangat, Yuvraj B. and Rizvi, Masood Ahmad and Pandey, Pippalad and Vanka, Kumar}
}
@article {48283,
	title = {Computational insights into the iron-catalyze d magnesium-me diate d hydroformylation of alkynes},
	journal = {Journal of Organometallic Chemistry},
	volume = {986},
	year = {2023},
	month = {FEB},
	pages = {122621},
	type = {Article},
	abstract = {<p>
	Iron is one of the most abundant transition metals in the earth{\textquoteright}s crust. It has attracted a lot of attention due to its low toxicity, bio-compatibility, and high natural abundance. Iron-catalyzed hydroamination, hydroalkoxylation, hydrocarboxylation, hydrosilylation, hydroboration, hydrophosphination, hydromagnesiation, and carbonylation reactions have therefore been developed over the past decades. However, despite many experimental and theoretical studies, a complete mechanistic understanding of iron-catalyzed hydrofunctionalisation at the molecular level has not yet been achieved. In this work, through density functional theory (DFT) calculations, we have shown the most feasible path for the hydroformylation of alkynes for an experimentally studied system. We have looked at the iron salt as a precatalyst without any external donor ligand, and the calculations revealed that hydrometalation followed by beta-hydride elimination was favorable over the direct migration of the beta-hydrogen to carbon. Furthermore, our calculations show that the solvent plays an important role in the hydromagnesiation reaction. Furthermore, we have employed an explicit solvent model, where the attachment of one molecule of solvent to the iron center was seen to stabilize the transition states significantly.(c) 2023 Elsevier B.V. All rights reserved.</p>
},
	keywords = {Computational study, Ethylene Assisted Catalysis, EtMgBr Assistance, Explicit Role of Solvent, Hydroformylation, Iron Catalyst},
	issn = {0022-328X},
	doi = {10.1016/j.jorganchem.2023.122621},
	author = {Sharma, Himanshu and Tewari, Tanuja and Chikkali, Samir H. and Vanka, Kumar}
}
