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
|Scope And Content|| |
The readme file (.docx) contains contact information for the authors, a description of the spreadsheet organization, a description of the experimental and computational methods, and cartesian coordinates for all isolated ions, clusters and hydrates studied.
|Scope And Content|| |
All data is available in a multi-tab spreadsheet (.xlsx), with a separate tab for each figure (1-3). Data is organized by columns, with the first two rows as headers. Data includes experimental vibrational predissociation spectra and calculated corresponding harmonic spectra.
- Cite This Work
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
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.
- Scope And Content
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”.
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- Time period of project: 2015-09-01 to 2016-11-01
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- DePalma, J. W.; Kelleher, P. J.; Tavares, L. C.; Johnson, M. A. 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. J. Phys. Chem. Lett. (2017). 8, 484–488. https://doi.org/10.1021/acs.jpclett.6b02964
- Alternate project file location: https://doi.org/10.4246/caice-jdepalma_mjohnson_jcpl2017_20170512_jdepalma_mjohnson_jcpl2017md51c9c5387f9aa136582b8a41758b47159.zip
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