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Molecular geometry and vibrational spectroscopy of potassium O,O-diethyldithiophosphate

Authors
Journal
Vibrational Spectroscopy
0924-2031
Publisher
Elsevier
Publication Date
Volume
40
Issue
1
Identifiers
DOI: 10.1016/j.vibspec.2005.07.011
Keywords
  • O
  • O-Diethyldithiophosphate
  • Infrared And Raman Spectra
  • Quantum Chemistry
  • Normal Coordinate Analysis
Disciplines
  • Chemistry
  • Mathematics
  • Physics

Abstract

Abstract The aim of this work was to build a good theoretical and experimental basis for the further study of changes in structure and spectra of the O,O-diethyldithiophosphate anion upon its adsorption on the surfaces of transition metal sulfides. Infrared and Raman spectra of potassium O,O-diethyldithiophosphate were recorded. High level quantum chemical calculations were carried out to optimize the molecular geometry of both the potassium salt and its anion. Vibrational force constants were calculated from the second derivative of the molecular energy function with respect to the Cartesian coordinates of the atoms. With the aid of the optimized geometry and the calculated vibrational force constants a normal coordinate analysis was carried out to characterize the molecular vibrational modes and to assign the vibrational frequencies.

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