DFT calculated Raman Spectra of Organo-arsenic compounds

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Copyright: Copyright 2012, University of New South Wales
Abstract
A Raman spectroscopic study of twelve relevant organo-arsenic compounds. We have considered the prediction of the normal mode vibrational frequencies and assignments based on calculations done at the HF, DFT/B3LYP levels of theory for 12 organo-arsenic compounds using 6-311++G(3df,3pd) basis set. The results from this high level of calculation, though not necessary, were corrected using established scale factors.
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For access to these data, please contact: Name of Researcher: Danmar Gloria UNSW Australia, NSW 2052 Email: dmgloria@unsw.edu.au
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Publication Year
2013
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Keyword(s)
Arsenic Speciation
Density Functional Theory
Infrared spectroscopy
UNSW Faculty
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