Interactions Energy, Energy Frameworks, Hirshfeld Surface and Topological Analyses of a Mononuclear Co(II) Coordination Framework

Abstract

Heterocyclic ligands and their metallic complexes are biologically active materials [1–5], especially pyrazole-based ones, which are used in the pharmaceutical and agrochemical fields [6]. Accordingly, pyrazole-based copper and cobalt complexes showed excellent antibacterial and antifungal activities [7-9]. Particularly, the copper complexes were reported to have biological properties and some of them were active both in vivo and in vitro [9, 10]. On the other hand, many stable [M(Hpyrazole)4X2] complexes resulting from several transition metal cations with pyrazole and substituted-pyrazoles were reported [11-16]. In order to contribute to this complexes’ family, a Co(II) complex, namely dichloro-tetrakis(1H-pyrazole)-cobalt(II) [17], was synthesized and structurally characterized by means of single-crystal X-ray diffraction. The hydrogen-bonds and the non-covalent interactions within the complex were explicitly analyzed by means of the Hirshfeld surface analysis which showed the presence of N—H···Cl and C—H···Cl hydrogen-bonding networks in addition to weak non-classical H…H, N─H...C, C─H…N, N—H…π, π…lp/lp…π and lp…lp interactions. Additionally, interactions energy and energy frameworks analyses were performed in order to compute the total energies of the possible intermolecular interactions. The empty space in the crystal lattice was also analyzed using void mapping which lead to the presence of small cavities. The structure was furthermore examined by means of topological analysis, which revealed the presence of 0-periodic binodal 1,6-connected 1,6M7-1 and 14-connected uninodal bcu-x topologies. References : [1] M.K. Kathiravan, A.B. Salake, A.S. Chothe, P.B. Dudhe, R.P. Watode, M.S. Mukta, S. Gadhwe. Bioorg. Med. Chem., 20, 5678 (2012). [2] Y. Bansal, O. Silakari. Bioorg. Med. Chem., 20, 6208 (2012). [3] H. Goker, C. Kus, D.W. Boykin, S. Yildiz, N. Altanlar. Bioorg. Med. Chem., 10, 2589 (2002). [4] M. Boiani, M. Gonzalez. Mini Rev. Med. Chem., 5, 409 (2005). [5] O.O. Guven, T. Erdogan, H. Goker, S. Yildiz. Bioorg. Med. Chem. Lett., 17, 2233 (2007). [6] B. Kupcewicz, M. Ciolkowski, B.T. Karwowski, M. Rozalski, U. Krajewska, I.P. Lorenz, P. Mayer, E. Budzisz. J. Mol. Struct., 1052, 32 (2013). [7] J. Liu, H. Zhang, C. Chen, H. Deng, T. Lu, L. Ji. Dalton Trans, 1, 114 (2003). [8] R. Nagane, M. Chikira, M. Oumi, H. Shindo, W.E. Antholine. J. Inorg. Biochem., 78, 243 (2000). [9] F. Arjmand, B. Mohani, S. Ahmad. Eur. J. Med. Chem., 40, 1103 (2005). [10] M.A.-A. El-Sayed, N.I. Abdel-Aziz, A.A.-M. Abdel-Aziz, A.S. El-Azab, Y.A. Asiri, K.E.H. Eltahir. Bioorg. Med. Chem., 19, 3416 (2011). [11] J. Perez, L. Riera, Eur. J. Inorg. Chem. (2009) 4913. [12] J. Reedijk, Recl. Trav. Chim. Pays-Bas 89 (1970) 993. [13] S.Q. Wang, F.F. Jian, Acta Crystallogr., Sect. E 64 (2008) M1532. [14] G.M. Davies, H. Adams, M.D. Ward, Acta Crystallogr., Sect. C 61 (2005) M485. [15] S. Bergner, G. Wolmershauser, H. Kelm, W.R. Thiel, Inorg. Chim. Acta 361 (2008) 2059. [16] I.A. Guzei, L.C. Spencer, M.K. Ainooson, J. Darkwa, Acta Crystallogr., Sect. C 66 (2010) M336. [17] A. Direm, B. El Bali, K. Sayin & MSM. Abdelbaky & S. García-Granda. Journal of Molecular Structure. (2021). 1235, 130266. DOI: 10.1016/j.molstruc.2021.130266.