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Abstract

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

by
Amani Direm
1,*,
Brahim El Bali
2,
Koray Sayin
3,
Mohammed S. M. Abdelbaky
4 and
Santiago García-Granda
4
1
Laboratory of Structures, Properties and Interatomic Interactions LASPI2A, Department of Matter Sciences, Faculty of Sciences and Technology, Abbes Laghrour University, Khenchela 40000, Algeria
2
Independent Scientist, Oujda 60000, Morocco
3
Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas, Turkey
4
Departamento de Química Física y Analítica, Universidad de Oviedo-CINN, 33006 Oviedo, Spain
*
Author to whom correspondence should be addressed.
†
Presented at the 3rd International Online Conference on Crystals, 15–30 January 2022; Available online: https://iocc_2022.sciforum.net/.
Chem. Proc. 2022, 9(1), 1; https://doi.org/10.3390/IOCC_2022-12167
Published: 17 January 2022
(This article belongs to the Proceedings of The 3rd International Online Conference on Crystals)
Versions Notes

Heterocyclic ligands and their metallic complexes are biologically active materials [1,2,3,4,5], 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 [7,8,9]. 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 [11,12,13,14,15,16]. 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. The hydrogen-bonds and the non-covalent interactions within the complex were explicitly analyzed by means of the Hirshfeld surface analysis [18] 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, the interactions energy and energy frameworks analyses [19] 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 the topological analysis [20], which revealed the presence of 0-periodic binodal 1,6-connected 1,6M7-1 and 14-connected uninodal bcu-x [21] topologies.

Supplementary Materials

The following supporting information can be downloaded at: https://www.mdpi.com/article/10.3390/IOCC_2022-12167/s1. Reference [22] are cited in the supplementary materials.

Author Contributions

Conceptualization, A.D.; methodology, A.D., M.S.M.A. and S.G.-G.; software, A.D. and K.S.; investigation, A.D. and B.E.B.; resources, A.D., K.S., M.S.M.A. and S.G.-G.; writing—original draft preparation, A.D. and B.E.B.; writing—review and editing, A.D.; visualization, A.D. and B.E.B. All authors have read and agreed to the published version of the manuscript.

Funding

This research was funded by Abbes Laghrour University of Khenchela (Algeria), Spanish MINECO (MAT2016-78155-C2-1-R) and Gobierno del Principado de Asturias (GRUPIN-IDI/2018/000170).

Data Availability Statement

Full structural details might be found in the CIF file deposited at the Cambridge Crystallographic Data Centre, CCDC No 2032295. This data can be obtained free of charge via http://www.ccdc.cam.ac.uk/conts/retrieving.html, or from the CCDC, 12 Union Road, Cambridge CB2 1EZ, UK; Fax: +44-01223-336-033; e-mail: [email protected].

Conflicts of Interest

The authors declare no conflict of interest.

References

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MDPI and ACS Style

Direm, A.; Bali, B.E.; Sayin, K.; Abdelbaky, M.S.M.; García-Granda, S. Interactions Energy, Energy Frameworks, Hirshfeld Surface and Topological Analyses of a Mononuclear Co(II) Coordination Framework. Chem. Proc. 2022, 9, 1. https://doi.org/10.3390/IOCC_2022-12167

AMA Style

Direm A, Bali BE, Sayin K, Abdelbaky MSM, García-Granda S. Interactions Energy, Energy Frameworks, Hirshfeld Surface and Topological Analyses of a Mononuclear Co(II) Coordination Framework. Chemistry Proceedings. 2022; 9(1):1. https://doi.org/10.3390/IOCC_2022-12167

Chicago/Turabian Style

Direm, Amani, Brahim El Bali, Koray Sayin, Mohammed S. M. Abdelbaky, and Santiago García-Granda. 2022. "Interactions Energy, Energy Frameworks, Hirshfeld Surface and Topological Analyses of a Mononuclear Co(II) Coordination Framework" Chemistry Proceedings 9, no. 1: 1. https://doi.org/10.3390/IOCC_2022-12167

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