Data Files Accompanying: Role of Hydration in Magnesium versus Calcium Ion Pairing with Carboxylate: Solution and the Aqueous Interface
Authors: Vazquez de Vasquez, Maria G.; Wellen Rudd, Bethany A.; Baer, Marcel D.; Beasley, Emma E.; Allen, Heather C.
Journal: The Journal of Physical Chemistry B

Contact: 
Heather C. Allen, allen@chemistry.ohio-state.edu, Department of Chemistry & Biochemistry, The Ohio State University

Cite as:
Vazquez de Vasques, M. V.; Wellen Rudd, B. A.; Baer, M. D.; Beasley, E. E.;  Allen, H. C.: 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) Collection. UC San Diego Library Digital Collections.
DOI: 10.6075/J02807RK

Abbreviations:
IRRAS: Infrared reflection absorption spectroscopy
Deuterated Palmitic Acid : deuterated (C15-COOH)
Deuterated Palmitate :deuterated (C15-COO-)
Asymmetric Stretch : (VAS)
Symmetric Stretch : (VS) 
Divalent cation carboxylate complex : COO-:M2+ 
Sodium acetate : NaCH3COO 
Parallel Polarized : V
Perpendicular Polarized : H

Files:
All IRRAS Data.xlsx
Acetate_CaCl2_Raman Raw Data.xlsx
Acetate_MgCl2_Raman Raw Data.xlsx
Acetate_ZnCl2_Raman Raw Data_21C.xlsx

Folders:
Raman Data: Raman temperatue data, three trials per temperature 
IRRAS: Infrared reflection absorption spectroscopy data


Experimental Methods for Data Collection:
Materials
Sodium acetate (NaCH3COO) (Sigma Aldrich), magnesium chloride (MgCl2⸱6H2O), calcium chloride (CaCl2⸱2H2O), or zinc(II) chloride (ZnCl2) (Sigma Aldrich), Deuterated palmitic acid (d-R15-COOH) (>98%, Cambridge Isotopes Laboratories), chloroform (HPLC Grade, Fisher Scientific), MgCl2⸱6H2O (>99%, ACS Certified, Fisher Scientific), CaCl2⸱2H2O (>99%, ACS Certified, Fisher Scientific), or ZnCl2 (>98%, Acros Organics),D2O (99%, Sigma Aldrich)

Raman Spectroscopy 
	Laser: 532 nm diode pumped CW laser with a built-in laser line (±0.5)
	Polarization Filters (>100:1 V, Crystalaser). 
	Fiber optic Polarized Raman Probe (InPhotonics) allowing 235 mW power 
	Two outputs of scatter light a parallel polarized (V) and a perpendicular polarized (H) were sent to two independent FC fiber-optic end ports.
	600 g mm-1 grating
	The wavelength was calibrated to He:Ne emission lines (IsoPlane 320, Princeton Instruments)
	Detection from the liquid nitrogen cooled CCD detector (Pylon, 1340 x 400 pixel, Princeton Instruments)
 
Infrared Reflection Absorption Spectroscopy
	FTIR spectrometer (Spectrum 100, Perkin Elmer) with liquid nitrogen cooled HgCdTe (MCT) detector
	Each IRRAS spectrum was averaegd in Origin 9.0.0
	Error shown is 1 standard deviation from the mean and was calculated in Origin 9.0.0