期刊
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
卷 85, 期 12, 页码 1577-1590出版社
SERBIAN CHEMICAL SOC
DOI: 10.2298/JSC201106071Z
关键词
BS-DFT; ferromagnetic coupling; antiferromagnetic coupling; magneto-structural correlations; double-hybrid functionals
资金
- Ministry of Education, Science and Technological Development of the Republic of Serbia [451-03-68/2020-14/200026, 451-03-68/2020-14/200288, 451-03-68/2020-14/200168]
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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