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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Mohamed Abdalla Makhyoun
Raghdaa Adel Massoud


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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[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.

[3]. Castillo, O.; Luque, A.; Roman, P.; Lloret, F.; Julve, M. Inorg. Chem. 2001, 40, 5526-5535.

[4]. Castillo, O.; Luque, A.; Sertucha, J.; Roman, P.; Lloret, F. Inorg. Chem. 2000, 39, 6142-6144.

[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.

[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.

[9]. Yuan, N.; Tian, C.; Sheng, T.; Hu, S.; Wu, X. Cryst. Growth Des. 2018, 18, 2667-2671.

[10]. Hatfield, W. E.; Weller, R. R.; Hall, J. W. Inorg. Chem. 1980, 19, 3825-3828.

[11]. Estes, W. E.; Weller, R. R.; Hatfield, W. E. Inorg. Chem. 1980, 19, 26-31.

[12]. Massoud, R. A.; Lees-Gayed, N.; Makhyoun, M. A. Asian J. Chem. 2017, 29, 2739-2742.

[13]. Orio, M.; Pantazis, D. A.; Petrenko, T.; Neese, F. Inorg. Chem. 2009, 48, 7251-7260.

[14]. Peralt, J. E.; Melo, J. I J. Chem. Theory Comput. 2010, 6, 1894-1899.

[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).

[17]. Yanai, T.; Tew, D.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57.

[18]. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Hirao, K. J. Chem. Phys. 2004, 120, 8425-8434.

[19]. Chai, J. D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615-6620.

[20]. Lin, Y. S.; Li, G. D.; Mao, S. P.; Chai, J. D. J. Chem. Theory Comput. 2013, 9, 263-272.

[21]. Tarnopolsky, A.; Sertchook, R.; Vuzman, D.; Martin, J. M. L. J. Phys. Chem. A 2008, 112, 3-8.

[22]. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5654.

[23]. Neese, F. J. Phys. Chem. Solids 2004, 65, 781-785.

[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.

[26]. Haldane, F. D. M. Phys. Rev. Lett. 1983, 50, 1153-1157.

[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.

[28]. Abu-Youssef, M. A. M.; Mautner, F. A.; Vicente, R. Inorg. Chem. 2007, 46, 4654-4659.

[29]. Nytko, E. A.; Shores, M. P.; Helton, J. S.; Nocera, D. G. Inorg. Chem. 2009, 48, 7782-7786.

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