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Journal of Spectroscopy and Dynamics 2014, 4: 16
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Research Article
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Raman spectroscopy, DFT computations and SERS induced decomposition of (2-chloroethylphosphonic acid) ethephon
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Guillermo Diaz Fleming, Ursula Martinez, Michael Mallea, Jaime Guerra
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Molecular and Atomic Spectroscopy Laboratory, Department of Chemistry, Faculty of Sciences, University of Playa Ancha, Valparaiso, Casilla 34-V, Chile
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Abstract |
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Raman and SERS spectra of (2-chloroethylphosphonic acid) ethephon, have been recorded. Density functional theory, DFT, with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the Raman spectrum of this molecule. Calculated geometrical parameters are in agreement with fragments of similar molecules. Combining the recorded data, the DFT results and a normal coordinate analysis based on a scaled quantum mechanical (SQM) force field approach, a complete vibrational assignment was made for the first time for this molecule. The SERS spectrum obtained by using colloidal silver nano particles, shows the decomposition of ethephon, proving to be a sensitive method to detect the presence of ethylene.
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Keywords |
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Ethephon; Raman; DFT; SQM force field; SERS induced decomposition
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