European Journal of Chemistry 2018, 9(4), 382-385. doi:10.5155/eurjchem.9.4.382-385.1781

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


Mohamed Abdalla Makhyoun (1,*) orcid , Raghdaa Adel Massoud (2) orcid

(1) Chemistry Department, Faculty of Science, Alexandria University, 21525 Alexandria, Egypt
(2) Chemistry Department, Faculty of Science, Alexandria University, 21525 Alexandria, Egypt
(*) Corresponding Author

Received: 16 Aug 2018, Accepted: 29 Oct 2018, Published: 31 Dec 2018

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.


Keywords


Curie-Weiss law; DFT calculations; Coupling constant; Magnetic parameters; Magnetic susceptibility; Exchange correlation functional

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DOI: 10.5155/eurjchem.9.4.382-385.1781

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How to cite


Makhyoun, M.; Massoud, R. Eur. J. Chem. 2018, 9(4), 382-385. doi:10.5155/eurjchem.9.4.382-385.1781
Makhyoun, M.; Massoud, R. Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals. Eur. J. Chem. 2018, 9(4), 382-385. doi:10.5155/eurjchem.9.4.382-385.1781
Makhyoun, M., & Massoud, R. (2018). Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals. European Journal of Chemistry, 9(4), 382-385. doi:10.5155/eurjchem.9.4.382-385.1781
Makhyoun, Mohamed, & Raghdaa Adel Massoud. "Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals." European Journal of Chemistry [Online], 9.4 (2018): 382-385. Web. 20 Jul. 2019
Makhyoun, Mohamed, AND Massoud, Raghdaa. "Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals" European Journal of Chemistry [Online], Volume 9 Number 4 (31 December 2018)

DOI Link: https://doi.org/10.5155/eurjchem.9.4.382-385.1781

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