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

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 du

SUBMITTER: Zhang K 

PROVIDER: S-EPMC11433812 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature