Data

DFT calculated Raman Spectra of Organo-arsenic compounds

University of New South Wales
Gloria, Danmar ; Moran, Grainne ; Hibbert, Brynn
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.26190/unsworks/1317&rft.title=DFT calculated Raman Spectra of Organo-arsenic compounds&rft.identifier=https://doi.org/10.26190/unsworks/1317&rft.publisher=UNSW, Sydney&rft.description=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.&rft.creator=Gloria, Danmar &rft.creator=Moran, Grainne &rft.creator=Hibbert, Brynn &rft.date=2013&rft_rights= https://creativecommons.org/licenses/by-nc-nd/3.0/&rft_subject=Arsenic Speciation&rft_subject=Density Functional Theory&rft_subject=Infrared spectroscopy&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=CHEMICAL SCIENCES&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft_subject=Analytical Chemistry not elsewhere classified&rft_subject=ANALYTICAL CHEMISTRY&rft.type=dataset&rft.language=English Access the data
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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.

Issued: 2013

Data time period: 2010-06-01 to 2010-09-30

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Analytical Chemistry | Analytical Chemistry Not Elsewhere Classified | Arsenic Speciation | Chemical Sciences | Density Functional Theory | Infrared spectroscopy | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified |

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