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Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs
Published on: January 17, 2020
Metallocene-coupled cumulenes: a quest for chiral single-molecule magnets
Soumik Das1, Anirban Misra1, Suranjan Shil2
1Department of Chemistry, University of North Bengal, Raja Rammohunpur, Siliguri 734013, West Bengal, India. anirbanmisra@nbu.ac.in.
Abstract:
In this work, we computationally investigated nickelocene and chromocene-coupled linear carbon chains. The designed systems are [Ni]-C-Ni], [Cr]-C-[Cr] and [Cr]-C-[Ni] (n = 3 to 9), where [Ni], [Cr] and C represent nickelocene (NiCp2, Cp = cyclopentadienyl), chromocene (CrCp2) and linear carbon chains respectively. The magnetic properties of these systems were computationally investigated by a density functional theory-based method. Ferromagnetic ground states were observed for [Ni]-C-[Ni] and [Cr]-C-[Cr] complexes for couplers with odd numbers of carbon atoms (n = 3, 5, 7 and 9), whereas antiferromagnetic ground states result for couplers with even numbers of carbon atoms (n = 4, 6 and 8). However, a totally opposite trend is followed by [Cr]-C-[Ni] complexes due to the spin polarization inside the chromocene. The calculation and study of magnetic anisotropy for all the ferromagnetic complexes suggest that the [Ni]-C-[Ni] complexes with coupler of odd number of carbon atoms will be suitable for the synthesis of single-molecule magnets among the designed complexes.
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