Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes

Authors

DOI:

https://doi.org/10.2298/JSC201106071Z

Keywords:

BS-DFT, ferromagnetic coupling, antiferromagnetic coupling, magneto-structural correlations, double-hybrid functionals

Abstract

In the present work, we examine the magnetic properties of 8 “end-to-end” thiocyanato, and 3 “end-to-end” cyanato double bridged Ni(II) binuc­lear complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato brid­ged complexes exhibit weak antiferromagnetic coupling. There­fore, it is a chal­lenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different density functional approxim­ations with different flavours are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the broken-symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to the experimental values for the entire set of examined complexes. Further­more, the magneto-structural correlation rationalizes the results.

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Published

2020-12-23

How to Cite

[1]
M. Zlatar, F. Vlahović, D. Mitić, M. Zlatović, and M. Gruden, “Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes”, J. Serb. Chem. Soc., vol. 85, no. 12, pp. 1577–1590, Dec. 2020.

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Section

Inorganic Chemistry

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