DFT calculated Infrared Spectra of Organoarsenics

Danmar Gloria
Project description: An Infrared 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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