A Density Functional Theory (DFT) Investigation on the Structure and Spectroscopic Behavior of 2-Aminoterephthalic Acid and Its Sodium Salts — Oak Academic Publishing
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A Density Functional Theory (DFT) Investigation on the Structure and Spectroscopic Behavior of 2-Aminoterephthalic Acid and Its Sodium Salts
Centre for Advanced Research in Sciences (CARS), University of Dhaka, Dhaka, Bangladesh
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Centre for Advanced Research in Sciences (CARS), University of Dhaka, Dhaka, Bangladesh
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Department of Chemistry, University of Dhaka, Dhaka, Bangladesh
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Department of Theoretical and Computational Chemistry, University of Dhaka, Dhaka, Bangladesh
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Department of Theoretical and Computational Chemistry, University of Dhaka, Dhaka, Bangladesh
1 Centre for Advanced Research in Sciences (CARS), University of Dhaka, Dhaka, Bangladesh
2 Centre for Advanced Research in Sciences (CARS), University of Dhaka, Dhaka, Bangladesh
3 Department of Chemistry, University of Dhaka, Dhaka, Bangladesh
4 Department of Theoretical and Computational Chemistry, University of Dhaka, Dhaka, Bangladesh
5 Department of Theoretical and Computational Chemistry, University of Dhaka, Dhaka, Bangladesh
As a substitute for lithium ion batteries, Na chemistry for ion battery systems is promising materials for energy storage applications for the next genera tion. Herein, the structures, IR and UV-visible spectra of 2-aminoterephthalic acid (H 2 ATA), disodium 2-aminoterephthalate (Na 2 ATA), trisodium 2-aminotere-phthalate (Na 3 ATA) and tetrasodium 2-aminoterephthalate (Na 4 ATA) have been studied using density functional theory (DFT/B3LYP/6-311++G(d,p)). The theoretical geometric parameters and FTIR results showed very good agreement with the experimental results. Different conformers of Na 2 ATA, Na 3 ATA and Na 4 ATA showed that the binding energy per sodium in Na 2 ATA, Na 3 ATA and Na 4 ATA is -694.94, -543.44 and -407.46 kJ/mol, respectively. The Na 3 ATA and Na 4 ATA salts are higher in energy (151.46 and 287.48 kJ/mol, respectively) than Na 2 ATA, indicating the higher stability of the Na 2 ATA complex. The calculated binding energy, enthalpy and Gibbs free energy of Na 2 ATA, Na 3 ATA and Na 4 ATA revealed that the compounds are thermodynamically stable. Natural bond orbital (NBO) analysis of Na 2 ATA, Na 3 ATA and Na 4 ATA indicated that the major interaction occurs between the lone pair electrons of the oxygen atom and anti-bonding orbitals of carbon atoms of the two carboxylate ions. UV-visible spectrum of the free H 2 ATA and its sodium salts Na 2 ATA, Na 3 ATA and Na 4 ATA were performed using the time-dependent density functional theory (TD-DFT) method at the level of B3LYP/6-311++G(d,p). The frontier molecular orbital energetic parameters and global reactivity descriptors revealed that the Na 4 ATA and Na 3 ATA complexes exhibited a higher band gap (Δ<i> E</i><sub> gap</sub> ) and electronegativity (<i> χ</i> eV ) than Na 2 ATA.
Keywords2-Aminoterephthalic AcidSodium 2-AminoterephthalateTrisodium 2-AminoterephthalateTetrasodium 2-AminoterephthalateDensity Functional Theory
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