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2018-12-31T07:23:25Z
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Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals
Makhyoun, Mohamed Abdalla
Massoud, Raghdaa Adel
Curie-Weiss law
DFT calculations
Coupling constant
Magnetic parameters
Magnetic susceptibility
Exchange correlation functional
The magnetic parameters (J, g) of two nickel(II) 1D polymers (Ni(en)(ox) and Ni(ox) (ampy)2; where en = ethylene diamine, ox = oxalate, ampy = 4-amino-pyridine) were calculated using 6-311+G* basis set and six range-separated DFT functionals (CAM-B3LYP, LC-BLYP, wB97, wB97X, wB97X-D3 and B2T-PLYP) together with the hybrid B3LYP method for sake of comparison. We found that the wB97, CAM-B3LYP and wB97X-D3 methods gave approximate value of J for compound 1 and the B2T-PLYP method was found to be the best method for compound 2. The g values were calculated by the coupled perturbed approach. However, we assume that a higher approximation is needed in order to give satisfactory results for g. A new equation has been proposed to relate the experimental susceptibility to the J and g parameters. The Curie-Weiss law was included in this equation resulting in a good explanation of the steep part of the experimental curve below 20 K.
Atlanta Publishing House LLC
2018-12-31
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
application/pdf
https://www.eurjchem.com/index.php/eurjchem/article/view/1781
10.5155/eurjchem.9.4.382-385.1781
European Journal of Chemistry; Vol. 9 No. 4 (2018): December 2018; 382-385
2153-2257
2153-2249
eng
https://www.eurjchem.com/index.php/eurjchem/article/view/1781/pdf_1781
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