Cryogenic Ion Spectroscopy Of Transition Metal-edta Complexes: Ion-dependent Spectral And Structural Shifts

Weber, J. Mathias

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https://hdl.handle.net/2142/116582 Copy

Description

Title

Cryogenic Ion Spectroscopy Of Transition Metal-edta Complexes: Ion-dependent Spectral And Structural Shifts

Author(s)

Weber, J. Mathias

Contributor(s)

Foreman, Madison M.

Issue Date

2022-06-20

Keyword(s)

Cold and ultracold molecules

Abstract

Ethylenediaminetetraacetic acid (EDTA) is a useful model system for studying the ubiquitous divalent ion-carboxylate interactions in protein binding pockets.\footnote{S. C. Edington, C. R. Baiz, J. Phys. Chem. A 122 (2018) 6585-6592}\footnote{Q. Yuan, X. T. Kong, G. L. Hou, L. Jiang, X. B. Wang, Faraday Discuss. 217 (2019) 383} EDTA can chelate most metal cations by forming up to six bonds with its four carboxyl groups and two nitrogen atoms, resulting in water-soluble complexes that are biologically relevant. Here, we present cryogenic gas-phase infrared spectra of a series of transition metal-EDTA complexes of the form [M(II)$\cdot$EDTA]$^{2-}$ and assign spectral features using density functional theory calculations. The vibrational spectra inform us of the structure of and intermolecular forces in each complex, revealing the binding geometry of the metal ion within the EDTA binding pocket and its response to changes in ionic radius and electron configuration. The positions of carboxylate vibrational bands depend on the identity of the bound metal, displaying a clear spectral response to changes in binding properties.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116582&&

DOI

https://doi.org/10.15278/isms.2022.MM06

Copyright and License Information

Copyright 2022 held by the authors

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