Structural Deformation Of 4-benzoylbenzoate Upon Complexation With Metal Ions And Solvent Utilizing Mass-selected Cryogenic Ir
Rullán Buxó, Anna Gabriella del Rosario
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https://hdl.handle.net/2142/116953
Description
Title
Structural Deformation Of 4-benzoylbenzoate Upon Complexation With Metal Ions And Solvent Utilizing Mass-selected Cryogenic Ir
Author(s)
Rullán Buxó, Anna Gabriella del Rosario
Contributor(s)
Johnson, Mark
Menges, Fabian
Edington, Sean Coleman
Messinger, Joseph P.
Perez, Evan H.
Issue Date
2022-06-21
Keyword(s)
Vibrational structure/frequencies
Abstract
4-benzoylbenzoate (4BBA$^{-}$, C$_{14}$H$_{9}$O$_{3}$) serves as a model system for the marine organic material in sea-spray aerosols (SSAs), which are highly heterogeneous and complex. SSAs are primarily composed of salt water, which affects the behavior of the marine organic material contained within it. Here, we investigate how addition of metal ions and solvent (H$_{2}$O, CH$_{3}$CN) modify the structure of 4BBA$^{-}$ by use of cryogenic ion vibrational predissociation spectroscopy. Upon addition of Ca$^{2+}$ to 4BBA$^{-}$, we observe the collapse of the asymmetric and symmetric CO$_{2}$ stretching modes due to the bidentate complexation of Ca$^{2+}$ to the carboxylate head group. Upon addition of high dielectric solvent (H$_{2}$O or CH$_{3}$CN) the vibrational modes are seen to slowly relax towards the vibrational modes of 4BBA$^{-}$. This behavior is explained by electronic structure calculations, showing that the skeletal structure of 4BBA$^{-}$ relaxes towards its original structure with increasing solvation.
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