European Journal of Chemistry

Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals

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Published: Dec 31, 2018
DOI: https://doi.org/10.5155/eurjchem.9.4.382-385.1781
Keywords:
Curie-Weiss law, DFT calculations, Coupling constant, Magnetic parameters, Magnetic susceptibility, Exchange correlation functional
Section
Research Article
Issue
Vol. 9 No. 4 (2018): December 2018
Dates
Received 2018-08-16
Accepted 2018-10-29
Published 2018-12-31
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Main Article Content

Mohamed Abdalla Makhyoun
Chemistry Department, Faculty of Science, Alexandria University, 21525 Alexandria, Egypt
http://orcid.org/0000-0002-8249-3528
Raghdaa Adel Massoud
Chemistry Department, Faculty of Science, Alexandria University, 21525 Alexandria, Egypt
http://orcid.org/0000-0002-8389-0576

Abstract

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.


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Makhyoun, M. A.; Massoud, R. A. Theoretical Calculation of the Exchange Coupling Constant in Some Polymeric nickel(II) Complexes Using Range-Separated Functionals. Eur. J. Chem. 2018, 9, 382-385.

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