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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft.title=DFT calculated Infrared Spectra of Organoarsenics&rft.publisher=University of New South Wales&rft.description=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.&rft.creator=Danmar Gloria&rft.date=2013&rft_rights=Copyright © University of New South Wales 2012&rft_subject=Analytical Chemistry not elsewhere classified&rft_subject=CHEMICAL SCIENCES&rft_subject=ANALYTICAL CHEMISTRY&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft_subject=Arsenic Speciation&rft_subject=Density Functional Theory&rft_subject=Infrared spectroscopy&rft_subject=Vibrational Spectroscopy&rft.type=dataset&rft.language=English Access the data

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The University of New South Wales
Sydney NSW 2052
Australia



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Copyright © University of New South Wales 2012

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Name of Researcher: Danmar Gloria
Room No. 123
University of New South Wales, NSW Australia 2052
Mobile Number: +61403127854
Email: dmgloria@unsw.edu.au

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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.

Data time period: 29 09 2010 , 31 05 2010

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