Growth, geometrical analysis, FMO, MEP UV–vis, nonlinear optical and antibacterial properties of pure and 2-furoic acid doped Guanidinium carbonate single crystal

Abstract

In the presence of distilled water, the adaption of the slow evaporation solution growth approach resulted in the successful development of single crystals of Pure and doped GC (FAGC). The cell characteristics of the produced FAGC crystals were investigated using single-crystal X-ray diffraction analysis. The theoretical analysis was carried out using the DFT method, and the HOMO-LUMO energy band difference was estimated. The Molecular optimized geometry, MEP and HOMO-LUMO energy distance were computed using the B3LYP level of theory using a 6-31G (d,p) basis set. The FT-IR spectrum probes the modes of vibration of various functional groups in pure and doped GC (FAGC) crystals. According to UV–visible NIR transmittance experiments, the formed crystal exhibits a high transmittance in the whole visible range. The relative SHG efficiency of pure and doped crystals (FAGC) was carried out by the Kurtz perry technique. The Antibacterial activity demonstrates that both the pure and the dopant have antibacterial action against dangerous microorganisms.