X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C9H15N3)[CdCl4] Hybrid Material against Methicillin-Resistant Staphylococcus aureus (MRSA)

The one dimensional polymer complex (C9H15N3)[CdCl4], was synthesized and characterized by X-ray crystallography, FT-IR vibrational, and thermal analysis, UV-Visible and photoluminescence (PL) spectroscopic investigations. The crystal structure crystallizes in the monoclinic space group C2/c with Z = 4. The experimental geometric data of the crystalline molecule and the results of density functional theory (DFT) generated utilizing computational methods at DFT/omega B97XD and DFT/B3LYP-D3/Gen/6-311++G(d, p)//LanL2DZ levels of theory were compared. Significantly, in order to reveal the vibrational modes of the named chemical, the Infrared and Raman spectra were registered. Then, 13C and 113Cd solid-state NMR was employed to characterize this hybrid material using a polar solvent to conduct an investigation of the optical characteristics for the UV-visible range. Consequently, utilizing the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) calculations, the molecule's energy gap (Eg) was determined. More so, the PL tests revealed two peaks at about 400 and 423 nm while the Hirshfeld surface (HS) analysis and DFT calculations were also carried out to acquire insight into the role of weak molecular interactions in the complex that affect the self-assembly process and crystal packing. In addition, molecular docking experiments with the 6U3Y, 1SAX, and 2D45 receptors reveal ideal postures with intriguing binding affinities of -5.2, -5.6, and -5.7 kcal.mol(-1), respectively. Lastly, thermo-differential analysis techniques (DTA) and thermogravimetric analysis techniques (TGA) were used to account for the thermal degradation of the current complex.

Automated summary

A one dimensional polymer complex (C9H15N3)[CdCl4] was synthesized and characterized using various techniques including X-ray crystallography, FT-IR vibrational, and thermal analysis, UV-Visible and photoluminescence (PL) spectroscopic investigations. The crystal structure belongs to the monoclinic space group C2/c with Z = 4. The molecular geometry data and density functional theory calculations were compared. IR and Raman spectra were obtained to study the vibrational modes of the compound. Solid-state NMR and UV-visible characterization were conducted. HOMO-LUMO calculations were used to determine the energy gap. PL tests showed two peaks at 400 and 423 nm. Hirshfeld surface analysis and molecular docking experiments were performed to study weak molecular interactions and binding affinities. Thermo-differential analysis and thermogravimetric analysis were used to analyze the thermal degradation of the complex.