| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1238526 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2006 | 9 Pages |
Abstract
The purpose of this study was to simulate theoretical infrared (IR) spectra of halogenated acetate salts using density functional theory (DFT), and to calibrate those results with high-resolution ATR-FTIR spectra. Two types of spectra were calculated: one of the solutes solvated in water droplets ranging in size from 15 to â¼28 H2O molecules, and the other of a solvent molecule in equivalently sized (16-29 H2O molecules) droplets. The background-subtracted spectra, composed of solvated (halo)acetate spectra minus calculated solvent spectra, were compared with their experimental counterparts. Changes in the calculated IR spectra were used to determine the effects of dissolved salts on the structure of water. Calibrations of model dissolved salt spectra with observation were good; correlations of >0.90 were observed for all haloacetate species.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Matthew C.F. Wander, James D. Kubicki, Martin A.A. Schoonen,