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- W2011093412 abstract "The complexation reactions of ethylenediaminetetraacetate (EDTA4−) and S,S-ethylenediaminedisuccinate (S,S-EDDS4−) with Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ cations are investigated by using the DFT/B3LYP method. The hydration reaction of each metal ion with solvent water cluster is considered with a mixed cluster/continuum model. The subsequent metal complexation is treated as a substitution reaction of the coordinated water molecules by the amino polycarboxylic acid ligand. Thermodynamic cycles are schemed to evaluate the free energy changes for both hydration and complexation processes. The values of complexation free energy changes show that the stabilities of metal complexes with the isomeric ligands follow the order of [M(S,S-EDDS)]2− in trans(O6)-conformer < [M(S,S-EDDS)]2− in trans(O5)-conformer < [M(EDTA)]2−, implying that the failure to observe the trans(O6) conformer under experimental conditions is attributed to its inherent instability. The same trend appears in our steric strain analysis on the various chelate rings in complexes. Because the [M(S,S-EDDS)]2− in trans(O6) complex is not available, we focus on the other two series of complexes with concerned metal ions. The stabilities decrease in the order Cu2+ > Ni2+ > Co2+ > Zn2+ > Cd2+ and Cu2+ > Ni2+ > Co2+ > Cd2+ > Zn2+ for trans(O5)-[M(S,S-EDDS)]2− and [M(EDTA)]2−, respectively. These two tendencies are shown to be consistent with the decrease in the metal-to-ligand charge transfer. Meanwhile, a good quantitative correlation is found between the complexation free energies and the dipole moments for all complexes (excluding the case of Cu2+). The far-infrared spectra are present to investigate the characteristics of metal-dependent vibrations, and the further natural bond orbital (NBO) method is taken to show the nature of metal−ligand bonding interactions. Finally, and perhaps most importantly, degrading products of both amino polycarboxylic acids are successfully predicted through calculating the dissociation energies of all C−N bonds in free EDTA, S,S-EDDS, and their successive products. Degradation mechanisms with intramolecular hydrogen transfer are proposed for the biodegradation reactions of S,S-EDDS and its product N-(2-aminoethyl) aspartic acid (AEAA)." @default.
- W2011093412 created "2016-06-24" @default.
- W2011093412 creator A5019243340 @default.
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- W2011093412 date "2009-12-17" @default.
- W2011093412 modified "2023-09-26" @default.
- W2011093412 title "Metal Complexation and Biodegradation of EDTA and <i>S</i>,<i>S</i>-EDDS: A Density Functional Theory Study" @default.
- W2011093412 cites W1963987222 @default.
- W2011093412 cites W1966182479 @default.
- W2011093412 cites W1967010878 @default.
- W2011093412 cites W1969836682 @default.
- W2011093412 cites W1976053866 @default.
- W2011093412 cites W1978990443 @default.
- W2011093412 cites W1981495742 @default.
- W2011093412 cites W1983170017 @default.
- W2011093412 cites W1986889952 @default.
- W2011093412 cites W1987635274 @default.
- W2011093412 cites W1990021239 @default.
- W2011093412 cites W1994420359 @default.
- W2011093412 cites W2017972295 @default.
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- W2011093412 cites W2029581677 @default.
- W2011093412 cites W2031007236 @default.
- W2011093412 cites W2032319682 @default.
- W2011093412 cites W2033283554 @default.
- W2011093412 cites W2033841555 @default.
- W2011093412 cites W2036431015 @default.
- W2011093412 cites W2037129824 @default.
- W2011093412 cites W2038767330 @default.
- W2011093412 cites W2040246968 @default.
- W2011093412 cites W2041122607 @default.
- W2011093412 cites W2042875746 @default.
- W2011093412 cites W2044490585 @default.
- W2011093412 cites W2044961513 @default.
- W2011093412 cites W2045352153 @default.
- W2011093412 cites W2047157249 @default.
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- W2011093412 cites W2097785432 @default.
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- W2011093412 doi "https://doi.org/10.1021/jp904296m" @default.
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