germanium and bromoacetate

germanium has been researched along with bromoacetate* in 1 studies

Other Studies

1 other study(ies) available for germanium and bromoacetate

Article	Year
The role of structured water in the calibration and interpretation of theoretical IR spectra. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2006, Volume: 65, Issue:2 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 approximately 28 H(2)O molecules, and the other of a solvent molecule in equivalently sized (16-29 H(2)O 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. Topics: Acetates; Bromides; Calibration; Fluoroacetates; Germanium; Ions; Models, Chemical; Models, Molecular; Quantum Theory; Sodium Compounds; Sodium Fluoride; Solutions; Solvents; Spectroscopy, Fourier Transform Infrared; Water	2006

Article

Year

The role of structured water in the calibration and interpretation of theoretical IR spectra.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2006, Volume: 65, Issue:2

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 approximately 28 H(2)O molecules, and the other of a solvent molecule in equivalently sized (16-29 H(2)O 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.

Topics: Acetates; Bromides; Calibration; Fluoroacetates; Germanium; Ions; Models, Chemical; Models, Molecular; Quantum Theory; Sodium Compounds; Sodium Fluoride; Solutions; Solvents; Spectroscopy, Fourier Transform Infrared; Water

2006