Acesulfame based Co(II) complex: Synthesis, structural investigations, solvatochromism, Hirshfeld surface analysis and molecular docking studies

• Published in: Polyhedron Vol. 218; p. 115762
• Main Authors: Kansız, Sevgi, Tolan, Arda, Azam, Mohammad, Dege, Necmi, Alam, Mahboob, Sert, Yusuf, Al-Resayes, Saud I., İçbudak, Hasan
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.05.2022
• Subjects: Acesulfame-based ligand; Co(II) complex; Crystal structure; Hirschfeld surface studies; Molecular docking; Hirschfeld surface studies; Acesulfame-based ligand; Co(II) complex; Molecular docking; Crystal structure
• ISSN: 0277-5387
• DOI: 10.1016/j.poly.2022.115762

A new Co(II) complex with an acesulfame-based ligand and square pyramidal geometry has been investigated. Hirshfeld Surface analyses were also performed to know about various bonding interactions. The title complex is explored for Hirshfeld Surface analyses to know various interactions. In addition, solvatochromism and molecular docking studies has also been recorded. [Display omitted] A novel acesulfame based Co(II) complex, [Co(acs)2(abz)2].C2H4O, was prepared and structurally elucidated by single crystal X-ray crystallography, UV–Vis, FT-IR spectroscopy and thermal analysis. It is worth mentioning that it is the first acesulfame- based complex documented to date that has a square pyramidal geometry. In addition, the connection of various vibrational frequencies with the crystal structure was also investigated. The studied Co(II) complex shows solvatochromic characteristics in solvent with varying donor numbers, such as dimethylformamide, acetaldehyde, and 1,2-dichloroethane. The NH···O hydrogen bonds stabilize the crystal packing of Co(acs)2(abz)2].C2H4O. The contribution of interactions involving the atoms of the [Co(acs)2(abz)2].C2H4O complex was further investigated using fingerprint plots and Hirshfeld surface analysis with dnorm mapping. However, the most significant contributions to the Hirshfeld surface come from H∙∙∙H (37.1%), C∙∙∙H/H∙∙∙C (18.3%) and O∙∙∙H/H∙∙∙O (33.5%). Furthermore, AutoDock Vina was used to explore the molecular docking interactions of [Co(acs)2(abz)2].C2H4O within the CA IX receptor (PDB: 5DVX) using in-silico simulations.