Data from: Coordination-Dependent Spectroscopic Signatures of Divalent Metal Ion Binding to Carboxylate Head Groups: H2- and He-Tagged Vibrational Spectra of M2+·RCO2- (M = Mg and Ca, R = −CD3, −CD2CD3) Complexes
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Description
Publication abstract: We explore the intramolecular distortions present in divalent metal ion−carboxylate ion pairs using vibrational spectroscopy of the cryogenically cooled, mass-selected species isolated in the gas phase. The spectral signatures of the C−O stretching modes are identified using the perdeutero isotopologues of the acetate and propionate anions to avoid congestion arising from the CH2 fundamentals. Both Ca2+ and Mg2+ are observed to bind in a symmetrical, so-called “bidentate” arrangement to the −CO2- group. The very strong deformations of the head groups displayed by the binary complexes dramatically relax when either neutral water molecules or counterions are attached to the Mg2+RCO2- cation. These results emphasize the critical role that local coordination plays when using the RCO2- bands to deduce the metal ion complexation motif in condensed media. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp ) DePalma, Joseph W.; Kelleher, Patrick J.; Tavares, Laís C.; Johnson, Mark A. (2017). Data from: Coordination-Dependent Spectroscopic Signatures of Divalent Metal Ion Binding to Carboxylate Head Groups: H2- and He-Tagged Vibrational Spectra of M2+·RCO2- (M = Mg and Ca, R = −CD3, −CD2CD3) Complexes . In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J0J964K2 This package contains data and an explanatory readme file to reproduce figures 1-3 of “Coordination-Dependent Spectroscopic Signatures of Divalent Metal Ion Binding to Carboxylate Head Groups: H2 - and He-Tagged Vibrational Spectra of M2+·RCO2¯ (M = Mg and Ca, R = −CD3 , −CD2CD3) Complexes”.
Type
dataset
Identifier
ark:/20775/bb0139428w
Subject
Cryogenic ion vibrational predissociation spectroscopy Ion-pair microhydration Metal-carboxylate binding
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