Molecular geometry and vibrational spectroscopy of potassium O,O-diethyldithiophosphate |
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| Institution: | 1. Department of Physical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Budafoki út 8, Hungary;2. Institue for Chemical Technologies and Analysis, Vienna University of Technology, A-1060, Vienna, Getreidemarkt 9/160, Austria;3. Division of Chemistry, Department of Chemical Engineering and Geosciences, Luleå University of Technology, S-97187 Porsön, Luleå, Sweden;1. Faculty of Foundry Engineering, AGH University of Science and Technology, 30-059 Krakow, Poland;2. Academic Centre for Materials and Nanotechnology, AGH University of Science and Technology, 30-059 Krakow, Poland;3. Department of Chemistry, Hankuk University of Foreign Studies, Yongin, Kyunggi-Do 449-791, Republic of Korea;1. Université de Poitiers, CNRS UMR 7285 IC2MP, HydrASA, 6 rue Michel Brunet, F-86073 Poitiers Cedex 9, France;2. Université Aix Marseille, CNRS UMR 7325 CiNaM, Campus Luminy, F-13288, Marseille Cedex 09, France;1. Institute of Solid State Physics, Bulgarian Academy of Sciences, Tsarigradsko chaussee 72, 1784 Sofia, Bulgaria;2. Department of Chemistry, Brock University, St. Catharines, ON, L2S3A1, Canada |
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| 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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