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

• Main Authors: Aghaee, Maryam, Mohammadi, Khosro, Hayati, Payam, Ahmadi, Sara, Yazdian, Fatemeh, Gutierrez, Angel, Rouhani, Shamila, Msagati, Titus A. M.
• Format: Article
• Published: Elsevier 2021
• Subjects: QD Chemistry
• Online Access: http://eprints.um.edu.my/34037/

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.