Morphology design and control of a novel 3D potassium metal-organic coordination polymer compound: Crystallography, DFT, thermal, and biological studies
Document Type
Article
Publication Date
3-15-2021
Abstract
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.
Keywords
Metal-organic coordination polymer, Potassium, Ultrasound irradiation, Morphology, DFT, Antibacterial
Divisions
CHEMISTRY
Funders
Persian Gulf University
Publication Title
Journal of Molecular Structure
Volume
1228
Publisher
Elsevier
Publisher Location
RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS