Summary of - Metallocene-coupled cumulenes: a quest for chiral single-molecule magnets

Document Type

Article

Abstract

Study Background: The research presented titled “Metallocene-coupled cumulenes: a quest for chiral single-molecule magnets” by Soumik Das, Prof. Anirban Misra and Dr. Suranjan Shil is to computational design of chiral single molecule magnet based on metallocene and cumulenes.

Research Goals and Hypotheses: The primary goal of this work is to identify the potential chiral magnet based on cumulene and metallocene which could give lead to the experimental chemist for synthesis of such molecules.

Methodological Approach: We have used density functional theory based broken symmetry approach to calculate the magnetic properties of the designed molecules.

Results and Discoveries:

(i) With the increase in sp hybridized carbon chain length of cumulene (for even and odd number of chains), magnetic exchange coupling constant values increase for the designed molecules.

(ii) The coupling constant values for [Ni]–Cn–[Ni] complexes are greater than the corresponding magnetic exchange coupling constant (J) values for [Cr]–Cn–[Cr] systems despite having the same number of unpaired electrons in their ground states.

(iii) Different spin polarization in homo- and hetero-metallocene complexes result in a different magnetic interaction in them.

Citation to the base paper: S. Das, A. Misra and S. Shil, Phys. Chem. Chem. Phys., 2023, 25, 11816-11826

Publication Date

2023

Publication Date

2023

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