Photoelectron spectroscopic and computational studies of [EDTA·M(iii)]- complexes (M = H3 , Al, Sc, V-Co)

Physical Chemistry Chemical Physics : PCCP
Qinqin YuanXue-Bin Wang

Abstract

Metal-EDTA complexes commonly exist as biological redox reagents. We have generated a series of such complexes, [EDTA·M(iii)]- (M = Al, Sc, V-Co), via electrospray ionization and characterized them by cryogenic mass-selected negative ion photoelectron spectroscopy (NIPES) and quantum chemical computations. Experiments clearly revealed one more spectral band at low electron binding energy for transition metal complexes with d electrons (M = V-Co) compared to those without d electrons (M = Al and Sc). Quantum chemical calculations suggested that all of the metal complexes possess hexacoordinated metal-ligand binding motifs, from which the calculated adiabatic/vertical detachment energy (ADE/VDE) and band gaps are in good agreement with experimental values. Direct spectrum and electronic structure analyses indicted that [EDTA·V(iii)]- can be easily oxidized to [EDTA·V(iv)] with the smallest ADE/VDE of 3.95/4.40 eV among these metal complexes, but further oxidation is hindered by the existence of a 2.30 eV band gap, a fact that accords with the special redox behavior of vanadium-containing species in biological cells. Spin density and molecular orbital analyses reveal that [EDTA·V(iii)]- was overwhelmingly detached from the vanadiu...Continue Reading

References

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Methods Mentioned

BETA
X-ray

Software Mentioned

Multiwfn
TDDFT
Gaussian

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