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Title: 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
Date Created and/or Issued: Time period of project: 2015-09-01 to 2016-11-01
Contributing Institution: UC San Diego, Research Data Curation Program
Collection: Center for Aerosol Impacts on Chemistry of the Environment (CAICE)
Rights Information: Under copyright
Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" or any license applied to this work requires written permission of the copyright holder(s). Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.
Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.
Rights Holder and Contact: UC Regents
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
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.
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
Subject: Cryogenic ion vibrational predissociation spectroscopy
Ion-pair microhydration
Metal-carboxylate binding

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