Single crystal investigations, spectral analysis, DFT studies, antioxidants, and molecular docking investigations of novel hexaisothiocyanato chromate complex

Abstract

We successfully synthesized 3D supramolecular structure of 2-Amino-6-methyl piridinium hexaisothiocyanatochromate (III) complex, (C6H9N2)3 [Cr(SCN)6].H2O. The structure of the synthesized material was confirmed by single crystal X-ray crystallography, UV, FT-IR, photoluminescence, and thermal analysis. A detailed analysis of the intermolecular close interactions and their percentage contribution has been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots as well as the other quantum chemical descriptors using density functional theory (DFT) computation were occurred in order to insight into the role of weak molecular interactions of the complex that influence the self-assembly process and crystal packing. In this context, the novel complex was characterized by various techniques, the FTIR analysis was registered to revel the vibrational modes of the compound, add to the study of the optical properties using a polar solvent to carry out the UV–visible analysis, and fluorescence to investigate the optical property along with the biological studies by the evaluation of anti-free radical activity. Thermal analyses were performed for this complex to account for the thermal decomposition of complex and to investigate the use of this complex as a single-source precursor for the synthesis of chrome sulfide (CrS) under Argon atmosphere and chrome oxide (CrO) under air. Furthermore, molecular docking was performed on the synthesized complex docked with 4CIA to further understand the biological activities and applications as a potential cardiovascular disease drug candidate. On the other hand, the MESP was intrigued with the stability of the complex that was created between the receptor and the title chemical. According to the mulliken population analysis, the target molecule had an electric potential between -0.221 and 0.221. When compared to the typical medicine, the examined molecule showed extremely strong inhibitory potential in terms of the number of hydrogen bond interactions, according to the results of molecular docking. As a result, the head chemical may be used as a substitute medication candidate for the treatment of cardiovascular disease.