Open AccessAssessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes
Author(s) -
Matija Zlatar,
Filip Vlahović,
Dragana Mitić,
Mario Zlatović,
Maja Gruden
Publication year - 2020
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.227
H-Index - 45
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc201106071z
Subject(s) - ferromagnetism , antiferromagnetism , coupling constant , density functional theory , coupling (piping) , symmetry (geometry) , chemistry , inductive coupling , computational chemistry , constant (computer programming) , work (physics) , condensed matter physics , materials science , physics , mathematics , quantum mechanics , computer science , geometry , metallurgy , programming language
In the present work, we examine the magnetic properties of 8 ?endto- 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.