European Journal of Chemistry
,  volume 9 ,  issue 4 ,  pages 382-385

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

Publication type: Journal Article
Publication date: 2018-12-31
SJR: —
CiteScore: —
Impact factor: —
ISSN: 21532249, 21532257
General Medicine
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 // European Journal of Chemistry. 2018. Vol. 9. No. 4. pp. 382-385.
GOST all authors (up to 50) Copy
Makhyoun M. A., Massoud R. A. Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals // European Journal of Chemistry. 2018. Vol. 9. No. 4. pp. 382-385.
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RIS Copy
TY - JOUR
DO - 10.5155/eurjchem.9.4.382-385.1781
UR - https://doi.org/10.5155/eurjchem.9.4.382-385.1781
TI - Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals
T2 - European Journal of Chemistry
AU - Makhyoun, Mohamed A.
AU - Massoud, Raghdaa A
PY - 2018
DA - 2018/12/31
PB - European Journal of Chemistry
SP - 382-385
IS - 4
VL - 9
SN - 2153-2249
SN - 2153-2257
ER -
BibTex |
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BibTex (up to 50 authors) Copy
@article{2018_Makhyoun,
author = {Mohamed A. Makhyoun and Raghdaa A Massoud},
title = {Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals},
journal = {European Journal of Chemistry},
year = {2018},
volume = {9},
publisher = {European Journal of Chemistry},
month = {dec},
url = {https://doi.org/10.5155/eurjchem.9.4.382-385.1781},
number = {4},
pages = {382--385},
doi = {10.5155/eurjchem.9.4.382-385.1781}
}
MLA
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Makhyoun, Mohamed A., and Raghdaa A Massoud. “Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals.” European Journal of Chemistry, vol. 9, no. 4, Dec. 2018, pp. 382-385. https://doi.org/10.5155/eurjchem.9.4.382-385.1781.