@article {48687,
	title = {On the competition between six-membered and five-membered NHC towards alane centered ring expansion},
	journal = {Chemical Communications},
	volume = {59},
	year = {2023},
	month = {JUL},
	pages = {8540-8543},
	type = {Article},
	abstract = {<p>
	The combination of 6-SIDipp center dot AlH3 (1) and 5-IDipp resulted in the ring expansion of 6-NHC, while the five-membered NHC remained unchanged, which was subsequently explained by DFT studies. Besides, the substitution chemistry of 1 was also studied with TMSOTf and I-2, which gave rise to the substitution of a hydride by triflate or iodide ligands.</p>
},
	issn = {1359-7345},
	doi = {10.1039/d3cc02063k},
	author = {Balayan, Kajal and Sharma, Himanshu and Vanka, Kumar and Ravindranathan, Sapna and Gonnade, Rajesh G. and Sen, Sakya S.}
}
@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}
}
