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

Research

Title	Morphology design and control of a novel 3D potassium metal-organic coordination polymer compound: Crystallography, DFT, thermal, and biological studies
Type	Article
Keywords	Metal-organic framework; Potassium; Ultrasound irradiation; Hirshfeld surface analysis; Morphology; DFT
Journal	JOURNAL OF MOLECULAR STRUCTURE
DOI	10.1016/j.molstruc.2020.129434
Researchers	Khosro Mohammadi (Second researcher) , Sara Ahmadi (Fourth researcher) , Fatemeh Yazdian (Fifth researcher) , Angel Gutirez (Not in first six researchers) , Shamila Rouhani (Not in first six researchers) , Titus Msagati (Not in first six researchers)

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.