Modeling the IR spectra of aqueous metal carboxylate complexes: correlation between bonding geometry and stretching mode wavenumber shifts

Chemistry : a European Journal
Catherine C R SuttonGeorge V Franks

Abstract

A widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be used to infer if the geometry of the bonding is monodentate or bidentate. We have tested this principle with ab initio modeling for aqueous metal carboxylate complexes and have shown that it does indeed hold. Modeling of the bonding of acetate and formate in aqueous solution to a range of cations was used to predict the infrared spectra of the metal-carboxylate complexes, and the wavenumbers of the symmetric and antisymmetric vibrational modes are reported. Furthermore, we have shown that these shifts in wavenumber occur primarily due to how bonding with the metal changes the carboxylate C-O bond lengths and O-C-O angle.

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Citations

Feb 24, 2016·The Journal of Physical Chemistry. B·Wooi Yee Chuah, Terry J Frankcombe
Jan 4, 2017·International Journal of Biological Macromolecules·Alexandra A P MansurHerman S Mansur
Mar 15, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·O L SydoraC J Benmore
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Oct 13, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jeremy DononEric Gloaguen

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