Arup Sarkar

Sep 7, 2023 | pubs.rsc.org | Monika Rao |Manjeet Kumar |Arup Sarkar |Somi Bhardwaj

Theoretical Study for Formation of Metal-oxo of First Transition Series with 14-TMC Ligand: Drives for “Oxo Wall” Terminal metal-oxo of early transition metal series are well known, whereas with late transition series are rare and this is related to the “Oxo Wall”. Here, we have undertaken a theoretical study on the formation of metal-oxo from the metal hydroperoxo of 3d series (Cr, Mn, Fe, Co, Ni, and Cu) with 14-TMC ligand via O---O bond cleavage.

Aug 29, 2023 | dx.doi.org | Arup Sarkar |Laura Gagliardi

Modeling actinides with electronic structure theories is challenging because these systems present a strong ligand field and metal–ligand covalency. We systematically investigate the effectiveness of pair-density functional theory (PDFT) for the calculation of vertical excitation energies in An(III), [AnIIICl6]3–, and [AnVIO2]2+ (An = U, Np, Pu, and Am).