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Publication abstract: The binding of group II metal cations such as Ca2+ and Mg2+ have been largely categorized as electrostatic or ionic using carboxylate symmetric and asymmetric stretching frequency assignments referenced from works of Tackett and Nakamoto.1,2 However, given the importance of these cations and their binding mechanisms related to biological function and in revealing surface enrichment factors for ocean to marine aerosol transfer, it is imperative that a deeper understanding be sought to include hydration effects. Here, infrared reflection-absorption and Raman spectra for surface and solution phase carboxylate binding information, respectively, are compared against bare (unbound) carboxylate and bi-dentate Zn2+ : carboxylate spectral signatures. Spectral non- coincidence effect analysis, temperature studies, and spectral and potential of mean force calculations result in a concise interpretation of binding motifs that include the role of mediating water molecules, that is, contact and solvent-shared ion pairs. Calcium directly binds to the carboxylate group in contact ion pairs where magnesium rarely does. Moreover, we reveal the dominance of the solvent-shared ion pair of magnesium with carboxylate at the air-water interface and in solution. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp) Vazquez de Vasquez, Maria G.; Wellen Rudd, Bethany A.; Baer, Marcel D.; Beasley, Emma E.; Allen, Heather C. (2021). Data from: Role of Hydration in Magnesium versus Calcium Ion Pairing with Carboxylate Solution and the Aqueous Interface. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J02807RK
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