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

Aghaee, Maryam and Mohammadi, Khosro and Hayati, Payam and Ahmadi, Sara and Yazdian, Fatemeh and Gutierrez, Angel and Rouhani, Shamila and Msagati, Titus A. M. (2021) Morphology design and control of a novel 3D potassium metal-organic coordination polymer compound: Crystallography, DFT, thermal, and biological studies. Journal of Molecular Structure, 1228. ISSN 0022-2860, DOI https://doi.org/10.1016/j.molstruc.2020.129434.

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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.

Item Type: Article
Funders: Persian Gulf University
Uncontrolled Keywords: Metal-organic coordination polymer; Potassium; Ultrasound irradiation; Morphology; DFT; Antibacterial
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science > Department of Chemistry
Depositing User: Ms Zaharah Ramly
Date Deposited: 27 Jun 2022 06:29
Last Modified: 27 Jun 2022 06:29
URI: http://eprints.um.edu.my/id/eprint/34037

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