

Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals
Mohamed Abdalla Makhyoun (1,*)


(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 | Revised: 28 Oct 2018 | Accepted: 29 Oct 2018 | Published: 31 Dec 2018 | Issue Date: December 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.
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DOI: 10.5155/eurjchem.9.4.382-385.1781
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the Chemistry Department, Faculty of Science, Alexandria University, Egypt
Citations
[1]. Ilya N. Klyukin, Yulia S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Y. Zhizhin, Nikolay T. Kuznetsov
Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis
Symmetry 13(3), 464, 2021
DOI: 10.3390/sym13030464

References
[1]. Chun, J.; Lee, Y.; Pyo, S.; Im, C.; Kim, S.; Yun, H.; Do, J. Bull Korean Chem. Soc. 2009, 30, 1603-1606.
[2]. Meyer, A.; Gleizes, A.; Girerd, J.; Verdaguer, M.; Kahn, O. Inorg. Chem. 1982, 21, 1729-1739.
https://doi.org/10.1021/ic00135a006
[3]. Castillo, O.; Luque, A.; Roman, P.; Lloret, F.; Julve, M. Inorg. Chem. 2001, 40, 5526-5535.
https://doi.org/10.1021/ic0103401
[4]. Castillo, O.; Luque, A.; Sertucha, J.; Roman, P.; Lloret, F. Inorg. Chem. 2000, 39, 6142-6144.
https://doi.org/10.1021/ic000543+
[5]. Park, H. W.; Sung, S. M.; Min, K. S.; Bang, H.; Suh, M. P. Eur. J. Inorg. Chem. 2001, 2001, 2857-2863.
[6]. Masclocchl, N.; Gall, S.; Tagllabue, G.; Slronl, A.; Castle, O.; Luque, A.; Beoblde, G.; Wang, W.; Romero, M. A.; Barea, E.; Navarro, J. A. R. Inorg. Chem. 2009, 48, 3087-3094.
https://doi.org/10.1021/ic802365w
[7]. Fu-Qing, Z.; Jing-Jing, Z.; Qi-Mao, H.; Hong, Z.; Zhi-Quan, P. Chin. J. Struct. Chem. 2014, 33, 735-740.
[8]. Makhyoun, M. A.; Palmer, R. A.; Soayed, A. A.; Refaat, H. M.; Basher, D. E. J. Chem. Crystallogr. 2016, 46, 269-279.
https://doi.org/10.1007/s10870-016-0656-9
[9]. Yuan, N.; Tian, C.; Sheng, T.; Hu, S.; Wu, X. Cryst. Growth Des. 2018, 18, 2667-2671.
https://doi.org/10.1021/acs.cgd.7b01709
[10]. Hatfield, W. E.; Weller, R. R.; Hall, J. W. Inorg. Chem. 1980, 19, 3825-3828.
https://doi.org/10.1021/ic50214a047
[11]. Estes, W. E.; Weller, R. R.; Hatfield, W. E. Inorg. Chem. 1980, 19, 26-31.
https://doi.org/10.1021/ic50203a006
[12]. Massoud, R. A.; Lees-Gayed, N.; Makhyoun, M. A. Asian J. Chem. 2017, 29, 2739-2742.
https://doi.org/10.14233/ajchem.2017.20857
[13]. Orio, M.; Pantazis, D. A.; Petrenko, T.; Neese, F. Inorg. Chem. 2009, 48, 7251-7260.
https://doi.org/10.1021/ic9005899
[14]. Peralt, J. E.; Melo, J. I J. Chem. Theory Comput. 2010, 6, 1894-1899.
https://doi.org/10.1021/ct100104v
[15]. Rivero, P.; Iberio de, P. R.; Moreira, P. R.; Illas, F.; Scuseria, G. E. J. Chem. Phys. 2008, 129, 18110-18116
[16]. Andrienko, G. A. Chemcraft Molecular Visualization Program, Version 1. 8 (build 445). www.chemcraftprog.com
[17]. Yanai, T.; Tew, D.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57.
https://doi.org/10.1016/j.cplett.2004.06.011
[18]. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Hirao, K. J. Chem. Phys. 2004, 120, 8425-8434.
https://doi.org/10.1063/1.1688752
[19]. Chai, J. D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615-6620.
https://doi.org/10.1039/b810189b
[20]. Lin, Y. S.; Li, G. D.; Mao, S. P.; Chai, J. D. J. Chem. Theory Comput. 2013, 9, 263-272.
https://doi.org/10.1021/ct300715s
[21]. Tarnopolsky, A.; Sertchook, R.; Vuzman, D.; Martin, J. M. L. J. Phys. Chem. A 2008, 112, 3-8.
https://doi.org/10.1021/jp710179r
[22]. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5654.
https://doi.org/10.1063/1.464913
[23]. Neese, F. J. Phys. Chem. Solids 2004, 65, 781-785.
https://doi.org/10.1016/j.jpcs.2003.11.015
[24]. Neese, F.; Wenmohs, F. ORCA version 4.01 – An ab initio, DFT and Semiempirical SCF-MO Package.
[25]. Noodleman, L. J. Chem. Phys. 1981, 74, 5737-5743.
https://doi.org/10.1063/1.440939
[26]. Haldane, F. D. M. Phys. Rev. Lett. 1983, 50, 1153-1157.
https://doi.org/10.1103/PhysRevLett.50.1153
[27]. Brown, D. B.; Donner, J. A.; Hall, J. W.; Wilson, S. R.; Wilson, R. B.; Hodgson, D. J.; Hatfield, W. E. Inorg. Chem. 1979, 18, 2635-2641.
https://doi.org/10.1021/ic50200a001
[28]. Abu-Youssef, M. A. M.; Mautner, F. A.; Vicente, R. Inorg. Chem. 2007, 46, 4654-4659.
https://doi.org/10.1021/ic0622297
[29]. Nytko, E. A.; Shores, M. P.; Helton, J. S.; Nocera, D. G. Inorg. Chem. 2009, 48, 7782-7786.
https://doi.org/10.1021/ic900665j
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DOI Link: https://doi.org/10.5155/eurjchem.9.4.382-385.1781

















European Journal of Chemistry 2018, 9(4), 382-385 | doi: https://doi.org/10.5155/eurjchem.9.4.382-385.1781 | Get rights and content
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