Morphology design and control of a novel 3D potassium metal-organic coordination polymer compound: Crystallography, DFT, thermal, and biological studies

Nano-structures of K metal-organic coordination polymer compound (K-MOCP) [K2H2BTC](n) (BTC4- = 1,2,4,5-benzenetetracarboxylate ion) (3D), were synthesized using two various experimental methods including laying and sonochemical irradiation. Independent of the strategy used for K-MOCP, a similar crystalline phase was achieved. Scanning electron microscopy (SEM), powder X-ray diffraction (PXRD), and FT-IR and energy-dispersive X-ray (EDX) spectroscopy were employed for the characterization of all the materials. Single-crystal X-Ray diffraction (SCXRD) analyses of K-MOCP show that K+ ions are 8-coordinated. We have also extensively analyzed the impact of various factors, including the power of ultrasounds (US), reactant concentrations and, temperature requirements to reach a controlled morphological and particle sizes. Additionally, the geometry of the K-MOCP was optimized using the density functional theory to rationalize the electronic properties of K-MOCP. Finally, the antibacterial properties of K-MOCP were studied. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The nano-structures of K metal-organic coordination polymer compound were synthesized using different experimental methods, and characterized using various techniques. Factors influencing morphology and particle size were extensively analyzed, and the structure was optimized to rationalize electronic properties and study antibacterial properties.