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Fe(EDTA)和Fe(EDTMP)热分解机理的理论研究

Theoretical Study on the Thermal Decomposition Mechanism of Fe(EDTA) and Fe(EDTMP).

作者信息

Zhang Kai, Wang Zhan, Ma Shuying, Wu Chen, Zhao Xiaoyang

机构信息

School of Geomatic and Environmental Engineering, Henan Polytechnic Institute, Nanyang 473000, China.

Department of Physics, School of Science, Harbin University of Science and Technology, Harbin 150080, China.

出版信息

Molecules. 2024 Sep 13;29(18):4362. doi: 10.3390/molecules29184362.

DOI:10.3390/molecules29184362
PMID:39339357
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11433812/
Abstract

The decomposition mechanisms of Fe(EDTA) and Fe(EDTMP) complexes, widely used in various industrial applications, were investigated through a theoretical approach. Despite their structural similarities, the phosphonic acid and carboxylic acid groups in these complexes lead to vastly different decomposition behaviors. Fe(EDTA), stabilized by delocalized π bonds in carboxylic acid groups, exhibited higher stability than that of Fe(EDTMP), which has only σ bonds in phosphonic acid groups. Interaction Region Indicator (IRI) analysis revealed that the steric hindrance of Fe(EDTMP) was stronger than that of Fe(EDTA). Ab initio molecular dynamics simulations revealed that Fe(EDTMP) undergoes rapid decomposition due to the ease of breaking P-C bonds and the repulsion between phosphonic acid groups. In contrast, Fe(EDTA) decomposes more slowly. These findings suggest the incorporation of phosphonic acid groups for easier degradation pathways when designing organic acid molecules. Understanding these mechanisms provides a basis for developing strategies for wastewater treatment in industrial settings.

摘要

通过理论方法研究了广泛应用于各种工业领域的Fe(EDTA)和Fe(EDTMP)配合物的分解机理。尽管它们结构相似，但这些配合物中的膦酸基团和羧酸基团导致了截然不同的分解行为。Fe(EDTA)通过羧酸基团中的离域π键稳定，表现出比Fe(EDTMP)更高的稳定性，后者在膦酸基团中只有σ键。相互作用区域指示器(IRI)分析表明，Fe(EDTMP)的空间位阻比Fe(EDTA)更强。从头算分子动力学模拟表明，由于P-C键易于断裂以及膦酸基团之间的排斥作用，Fe(EDTMP)会迅速分解。相比之下，Fe(EDTA)分解得更慢。这些发现表明，在设计有机酸分子时引入膦酸基团可实现更易降解的途径。了解这些机理为制定工业废水处理策略提供了依据。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/e447b252a033/molecules-29-04362-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/8cc47fab2267/molecules-29-04362-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/5a806c8df636/molecules-29-04362-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/6e0515819336/molecules-29-04362-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/7ea9eefb4baf/molecules-29-04362-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/966415d23289/molecules-29-04362-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/e447b252a033/molecules-29-04362-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/8cc47fab2267/molecules-29-04362-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/5a806c8df636/molecules-29-04362-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/6e0515819336/molecules-29-04362-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/7ea9eefb4baf/molecules-29-04362-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/966415d23289/molecules-29-04362-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a659/11433812/e447b252a033/molecules-29-04362-g006.jpg

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