Computational insight into the quantum chemistry, interaction and adsorption energy of aminopolycarboxylic acid chelating agents towards metal cations

Muhammad Haziq Ridzwan,Muhamad Kamil Yaakob,Zubainun Mohamed Zabidi,Ahmad Sazali Hamzah,Zurina Shaameri,Fatin Nur Ain Abdul Rashid,Karimah Kassim,Mohd Fazli Mohammat,Noor Hidayah Pungot,Muhamad Azwan Muhamad Hamali,Ahmad Shalabi Md Sauri,Farhana Jaafar Azuddin, Emily S. Majanun, Yon Azwa Sazali,M. Zuhaili Kashim

Computational and Theoretical Chemistry（2022）

Cited 4|Views9

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Abstract

•Larger HOMO-LUMO energy gap give a better thermal stability of aminopolycarboxylic acid chelating agents.•DTPA shows smallest HOMO-LUMO energy gap to give highest adsorption energy towards metal cations.•EDTA shows lower electronegativity and lower global hardness, which indicates for a better in reactivity towards metal cations.•The adsorption energy are ranked as DTPA > EDTA > CDTA > GLDA > HEDTA > MGDA > HEIDA.•Higher biodegradability of GLDA and HEDTA is strongly related to the higher negative value of calculated adsorption energy.

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Key words

Aminopolycarboxylic acid,Chelating agent,Frontier molecular orbitals,Adsorption energy,Density functional theory,Monte Carlo simulation

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