Binding Sites of Deprotonated Citric Acid and Ethylenediaminetetraacetic Acid in the Chelation with Ba2+, Y3+, and Zr4+ and Their Electronic Properties: a Density Functional Theory Study

Abdullah, Nor Ain Fathihah; Ang, Lee Sin

doi:10.17344/acsi.2017.3890

Cited by 11 publications

(6 citation statements)

References 33 publications

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“…The stability of the system is indicated by the binding energy's (ΔGbind) negative value. The highest stability of the complex is implied by the large negative value of binding energy [32]. From the results, the UIO66 framework profoundly gave the highest binding interaction towards pyridinium-based ILs which makes it the most stable system.…”

Section: Molecular Dockingmentioning

confidence: 92%

Electronic and Topological Properties of UIO66-ILs Interaction through a Computational Study

Abdullah¹,

Lim²,

Jumbri³

2023

ARAM

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A high surface area adsorbent, such as MOFs, is an attractive option to evacuate heavy metals from wastewater. However, due to the possibility of the MOF structure collapsing when exposed to water, the stability and selectivity of MOFs for wastewater treatment remain a debatable task. Depending on the application, it has been shown that the consolidation of IL into MOF could improve the stability and reusability of pure MOF; nevertheless, research on the molecular interactions between the MOF framework and IL is still lacking. The stability, compatibility, and selectivity of this hybrid material are significantly influenced by the fundamental interactions between the MOFs and ILs moieties (cation and anion molecules), particularly the sorts of interactions. In this work, we focused on the topological properties of ILs and utilization of molecular docking calculations to assess the binding energy (ΔGbind) and binding affinity between UIO66 with TFSI-imidazole and TFSI-pyridinium ILs studied. The properties of ILs such as aromaticity of the structures, bond critical point (BCP), and electrostatic potential map surface were carried out using the Gaussian and Multiwfn software while the binding energies were computed using the AutoDock software to identify particular binding sites for IL toward MOF. The Autodock software's default setting was used to prepare all of the structures. To determine the binding locations of MOF, the IL was successively incorporated into the MOF pores inside the grid box of 90 x 90 x 90 Å (x, y, and z) dimensions. The results showed that both ILs; TFSI-imidazole, and TFSI-pyridinium IL, interacted favorably with the MOFs, having binding energies varying from -4.12 to -8.60 kcal mol-1. The stability of UIO66-ILs system increases with the addition of anion and cation. According to docking molecular structures, both cation and anion tend to bind in the corner of the MOF pore, which is in line with the previous work.

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Section: Molecular Dockingmentioning

confidence: 92%

Electronic and Topological Properties of UIO66-ILs Interaction through a Computational Study

Abdullah¹,

Lim²,

Jumbri³

2023

ARAM

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“…Each position of the lithium ion that interact with the oxygen atom can be observed where the interactions that occur between carbonyl groups in the middle of the long chain and at the end of the long chain of citric acid. This study can be proven by a study conducted by Abdullah and Ang (2018). In their study, the interaction between citric acid and Ba 2+ , Y 3+ , Zr 4+ ions was performed and studied using B3LYP/6-31G*.…”

Section: Interaction Between Citric Acid and Lithium Ionmentioning

confidence: 92%

“…Table 4 showed that the binding energy between citric acid at O2, O17, O20 atoms, and lithium ions are more negative (-3.09 eV) compared to other oxygen atoms. According to Abdullah and Ang (2018), the more negative the energy binding between citric acid and lithium-ion, the complex will be stable resulting in stronger interaction. This shows the interaction structure between lithium ions and citric acid in O2, O17 and O20 is the structural interaction that is more stable and stronger compared to other oxygen atoms.…”

Section: Interaction Between Citric Acid and Lithium Ionmentioning

confidence: 99%

Effect of Citric Acid on Electrochemical Properties of Liquid Electrolytes

Noor¹,

Saidin²,

Ra'il³

et al. 2021

JIF

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Effect of citric acid as plasticizer on the electrochemical properties of liquid electrolyte has been studied. Liquid electrolyte was prepared by dissolving citric acid in 1% acetic acid with presence of lithium nitrate salt. Liquid electrolyte is characterized using a conductivity meter to measure the ionic conductivity value. Computer simulation of Density Functional Theory (DFT) with B3LYP/6-31G ++ (d, p) basic set was performed to identify the dominant functional group of citric acid when interact with lithium salt. Increasing the weight of citric acid has increased the ionic conductivity up to 44.89 mS/cm with an optimum weight of 4 g, while the ionic conductivity increases up to 43.00 mS/cm when the percentage of lithium nitrate salt increases up to 30%. The ionic conductivity increases as the salt percentage increases due the interaction between salt and functional group of citric acid. Based on computer simulation of DFT, the dominant functional group in citric acid that interact with lithium salt are carboxylic acid group which is located in the middle of the citric acid chain causing lithium ions to be more likely interact with citric acid.

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“…In adjustment of initial mixture, citric acid had to be decreased to a certain quantity. Citric acid has three carboxyl groups (three lone pairs of electrons) for possible sites for metal cation attachment [18]. Therefore, we took at least onethird of citric acid molar ratio from manganese.…”

Section: Morphology Analysismentioning

confidence: 99%

Laboratory Scale Production of Lithium Manganese Oxide as Active Material of Lithum-Ion Batteries in Sol-Gel Method Assisted by Local Biomass

Bayquni

Rahardi²,

Chaldun

et al. 2020

JTBBT

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Experimental and theoretical studies of the production of lithium manganese oxide (LiMn2O4) using sol-gel method have been carried out on a larger scale than previous studies. The purpose of this investigation was to observe sample behavior along the synthesis process to be considered in further scale-up production of lithium manganese oxide, based on the sol-gel method. Calcination products were analyzed by TGA and crystalline phase formation analyzed by XRD. LiMn2O4 spinel phase was formed at 600oC. SEM showed some interesting morphology. Xerogel swelling was observed overwhelmingly during drying at 250oC to 300oC. Exothermic occurrence as a source of irregular and unpredictable auto combustion in the calcination process. Both phenomenon were not observed in a xerogel made with a small amount precursor. Therefore, initial mixture adjustment and additional steps were considered for production.

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Binding Sites of Deprotonated Citric Acid and Ethylenediaminetetraacetic Acid in the Chelation with Ba2+, Y3+, and Zr4+ and Their Electronic Properties: a Density Functional Theory Study

Cited by 11 publications

References 33 publications

Electronic and Topological Properties of UIO66-ILs Interaction through a Computational Study

Electronic and Topological Properties of UIO66-ILs Interaction through a Computational Study

Effect of Citric Acid on Electrochemical Properties of Liquid Electrolytes

Laboratory Scale Production of Lithium Manganese Oxide as Active Material of Lithum-Ion Batteries in Sol-Gel Method Assisted by Local Biomass

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