Dataset:
DFT calculated Raman Spectra of Organo-arsenic compounds

dc.contributor.other Moran, Grainne en_US
dc.contributor.other Hibbert, David en_US
dc.date.accessioned 2021-11-26T10:32:45Z
dc.date.available 2021-11-26T10:32:45Z
dc.date.issued 2013 en_US
dc.description.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. en_US
dc.identifier.uri http://hdl.handle.net/1959.4/004_322
dc.language English
dc.language.iso EN en_US
dc.rights CC-BY-NC-ND en_US
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/3.0/ en_US
dc.subject.other Arsenic Speciation en_US
dc.subject.other Density Functional Theory en_US
dc.subject.other Infrared spectroscopy en_US
dc.title DFT calculated Raman Spectra of Organo-arsenic compounds en_US
dc.type Dataset en_US
dcterms.accessRights metadata only access
dcterms.accrualMethod http://hdl.handle.net/1959.4/004_128 en_US
dcterms.accrualMethod http://hdl.handle.net/1959.4/004_320
dcterms.rightsHolder Copyright 2012, University of New South Wales en_US
dspace.entity.type Dataset en_US
unsw.accessRights.uri http://purl.org/coar/access_right/c_14cb
unsw.contributor.leadChiefInvestigator Gloria, Danmar en_US
unsw.contributor.researchDataCreator Gloria, Danmar en_US
unsw.coverage.temporalFrom 2010-06-01 en_US
unsw.coverage.temporalTo 2010-09-30 en_US
unsw.description.contact For access to these data, please contact: Name of Researcher: Danmar Gloria UNSW Australia, NSW 2052 Email: dmgloria@unsw.edu.au en_US
unsw.description.storageplace UNSW Australia, Sydney NSW 2052, Australia en_US
unsw.identifier.doi https://doi.org/10.26190/unsworks/1317
unsw.isDatasetRelatedToDataset DFT calculated Infrared Spectra of Organoarsenics
unsw.isDatasetRelatedToDataset FTIR Spectra of Organoarsenic Compounds
unsw.isDatasetRelatedToDataset Reductive Desorption of gold electrodes functionalised with MPA, MPYR, MBA, BDMT
unsw.isDatasetRelatedToDataset Surface Enhanced Raman Spectra of 1,4-Benzenedimethanethiol on electrochemically (oxidation reduction cycle - step) fabricated nanoporous gold films
unsw.isDatasetRelatedToDataset Surface Enhanced Raman Spectra of 1,4-Benzenedimethanethiol on electrochemically (oxidation reduction cycle) fabricated nanoporous gold films
unsw.isDatasetRelatedToDataset Competitive binding between 3-Mercaptopropionic acid and 1,4-Benzenedimethanethiol monitored through Surface Enhanced Raman Spectroscopy
unsw.isDatasetRelatedToDataset Effect of laser power and wavelength on SERS spectra of 1,4 Benzenedimethanethiol modified Klarite substrates
unsw.isDatasetRelatedToDataset Surface Enhanced Raman Spectra of 1,4-Benzenedimethanethiol on electrochemically (single potential step) fabricated nanoporous gold films
unsw.isDatasetRelatingToDataset Raman Spectra of Organo-arsenic compounds
unsw.isDatasetRelatingToDataset Extinction Spectra of 1,4-Benzenedimethanethiol on Gold Nano Pillars with varying dimensions
unsw.isDatasetRelatingToDataset Surface Enhanced Raman Spectra of1,4-Benzenedimethanethiol on Gold Nano Pillars with varying dimensions
unsw.relation.OriginalPublicationAffiliation Moran, Grainne, D PVC Research Infrastruture, Research & Enterprise, en_US
unsw.relation.OriginalPublicationAffiliation Hibbert, Brynn, School of Chemistry, Faculty of Science, en_US
unsw.relation.OriginalPublicationAffiliation Gloria, Danmar, Division of Human Resources, Operations Division, en_US
unsw.relation.faculty Science
unsw.relation.faculty Other UNSW
unsw.relation.projectDesc The toxicity of arsenic depends on its chemical form. Organo-arsenic compounds are acknowledged to be less toxic than inorganic arsenic compounds. Therefore, measurement of the concentration of arsenic as element (“total arsenic”) alone is insufficient because organo-arsenicals comprise an important fraction of many environmental samples. In this thesis several milestones on the path towards the development of a continuous and miniaturised arsenic speciation system based on surface enhanced Raman spectroscopy was achieved. The well known oxidation reduction cycle (ORC) technique for fabricating polycrystalline gold foils as effective surface enhanced Raman spectroscopy (SERS) substrates was systematically optimised using a central composite experimental design (CCD). A novel one step electrochemical method, which has been developed for fabrication of nano-porous gold films (NPGF), was demonstrated and optimised as an effective alternative to ORC. Direct-write electron beam lithography and metal-lift-off nanofabrication techniques were also used to create gold nano-pillar systems which serve as SERS substrates. The CCD optimisation model, built from the dimensions of the pillars and the distance between them predicts that higher Raman signal enhancements can be obtained using arrays with 185 nm spacing and 214 nm x 214 nm dimensions. A Raman spectroscopic study of twelve organo-arsenics was reported. The prediction of the normal mode vibrational frequencies and assignments were based on calculations done at the HF, DFT/B3LYP levels of theory using 6-311++G(3df,3pd) basis set. The first multivariate detection of the concentration of arsenic species using SERS was demonstrated. The adsorption of arsenic species on the surface has been aided by selecting the arsenic species according to their ionic charges. The species were partitioned into monolayers of charged alkanethiols. Multivariate regression of pure arsenic species over the concentration range of 0 – 5 mM was shown using a PLS1 algorithm. Simultaneous determination of arsenate and arsenobetaine has been demonstrated using a two sensor system. PLS2 was used for calibration of 16 samples containing all the possible combination of the chosen concentration range. The PLS2 model was applied to adequate amount of independent test sets and the actual concentration of the test sets agreed well with the predicted concentration. en_US
unsw.relation.projectEndDate 2011-12-31 en_US
unsw.relation.projectTitle Surface enhanced Raman spectroscopy: Substrate fabrication and applications to arsenic speciation en_US
unsw.relation.school School of Chemistry
unsw.relation.school Mark Wainwright Analytical Centre
unsw.subject.fieldofresearchcode 030799 Theoretical and Computational Chemistry not elsewhere classified en_US
unsw.subject.fieldofresearchcode 030199 Analytical Chemistry not elsewhere classified en_US
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