Data

DFT calculated Infrared Spectra of Organoarsenics

University of New South Wales
Gloria, Danmar ; Moran, Grainne ; Hibbert, Brynn
Viewed: [[ro.stat.viewed]] Cited: [[ro.stat.cited]] Accessed: [[ro.stat.accessed]]
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/1318&rft.title=DFT calculated Infrared Spectra of Organoarsenics&rft.identifier=https://doi.org/10.26190/unsworks/1318&rft.publisher=UNSW, Sydney&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=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=Vibrational Spectroscopy&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.type=dataset&rft.language=English Access the data
Cite Saved to MyRDA Save to MyRDA

Licence & Rights:

Non-Derivative Licence view details

Access:

Restrictions apply view details

Full 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.

Issued: 2013

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

This dataset is part of a larger collection

Click to explore relationships graph
Help

Related Data

Related Organisations

Related People

Related Services

Subjects
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 | Vibrational Spectroscopy |

User Contributed Tags    

Login to tag this record with meaningful keywords to make it easier to discover

Identifiers
Similar data you may be interested in: