The Quantum Chemistry Calculation of the Iron Scale Cleaning Performance of Ethylenediaminetetraacetic Acid and Ethylenediaminetetramethylenephosphonic Acid

ZHAO Xiaoyang; TANG Jing; LIU Wei; XIAO Xin; NAN Junmin

doi:10.6054/j.jscnun.2020041

Journal of South China Normal University (Natural Science Edition) > 2020 > 52(3): 35-41. > DOI: 10.6054/j.jscnun.2020041

ZHAO Xiaoyang, TANG Jing, LIU Wei, XIAO Xin, NAN Junmin. The Quantum Chemistry Calculation of the Iron Scale Cleaning Performance of Ethylenediaminetetraacetic Acid and Ethylenediaminetetramethylenephosphonic Acid[J]. Journal of South China Normal University (Natural Science Edition), 2020, 52(3): 35-41. DOI: 10.6054/j.jscnun.2020041

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The Quantum Chemistry Calculation of the Iron Scale Cleaning Performance of Ethylenediaminetetraacetic Acid and Ethylenediaminetetramethylenephosphonic Acid

1.
Department of Environmental Engineering, Henan Polytechnic Institute, Nanyang 473009, China
1.
School of Chemistry, South China Normal University, Guangzhou 510006, China

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Received Date: December 10, 2019
Available Online: March 21, 2021

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Abstract

Abstract

The molecular geometry, orbit and steric hindrance of the complexes of Fe(EDTA)^-and Fe(EDTMP)^- were calculated using the B3LYP method of density functional theory. The DEF2-TZVP basis set was used for all atoms and water was used as the solvent. The reasons for the difference in dissolving scale ability were analyzed. The results show that the complex is a low-spin six-coordinate octahedral structure. The binding energy of EDTA to Fe³⁺ ions is greater than that of EDTMP. The delocalized π bond of the carboxylic acid group of EDTA strengthens the electron delocalization of coordination bonds for complexes, which makes the covalent interaction of Fe(EDTA)^- coordination bond stronger than that of Fe(EDTMP)^-, whereas the phosphonic acid group of EDTMP has only σ bond. The steric hindrance effect between phosphonic acid groups of Fe(EDTMP)^- is also not conducive to the combination of EDTMP and Fe³⁺ ion.
- EDTA,
- EDTMP,
- iron scale,
- cleaning,
- quantum chemistry

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References (17)

References

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The Quantum Chemistry Calculation of the Iron Scale Cleaning Performance of Ethylenediaminetetraacetic Acid and Ethylenediaminetetramethylenephosphonic Acid

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