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https://hdl.handle.net/2440/23519
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DC Field | Value | Language |
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dc.contributor.author | Dua, S. | - |
dc.contributor.author | Maclean, M. | - |
dc.contributor.author | Fitzgerald, M. | - |
dc.contributor.author | Mc Anoy, A. | - |
dc.contributor.author | Bowie, J. | - |
dc.date.issued | 2006 | - |
dc.identifier.citation | The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, 2006; 110(14):4930-4936 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.issn | 1520-5215 | - |
dc.identifier.uri | http://hdl.handle.net/2440/23519 | - |
dc.description | Copyright © 2006 American Chemical Society | - |
dc.description.abstract | The hypothiocyanate anion (OSCN)(-) is reported to be a major product of the lactoperoxidase/H(2)O(2)/(SCN)(-) system, and this anion is proposed to have significant antimicrobial properties. The collision induced (CID) negative ion mass spectrum of "(OSCN)(-)" has been reported: there is a pronounced parent anion at m/z 74, together with fragment anions at m/z 58 (SCN)(-) and 26 (CN)(-). These fragment anions are consistent with structure (OSCN)(-). However there is also a lesser peak at m/z 42 (OCN(-) or CNO(-)) in this spectrum which is either formed by rearrangement of (OSCN)(-) or from an isomer of this anion. The current theoretical investigation of (OSCN)(-) and related isomers, together with the study of possible rearrangements of these anions, indicates that ground-state singlet (OSCN)(-) is a stable species and that isomerization is unlikely. The three anions (OSCN)(-), (SCNO)(-), and (SNCO)(-) have been synthesized (in the ion source of a mass spectrometer) by unequivocal routes, and their structures have been confirmed by a consideration of their collision induced (negative ion) and charge reversal (positive ion) mass spectra. The CID mass spectrum of (SCNO)(-) shows formation of m/z 42 (CNO(-)), but the corresponding spectra of (OSCN)(-) or (SNCO)(-) lack peaks at m/z 42. Combined theoretical and experimental data support earlier evidence that the hypothiocyanite anion is a major oxidation product of the H(2)O(2)/(SCN)(-) system. However, the formation of m/z 42 in the reported CID spectrum of "(OSCN)(-)" does not originate from (OSCN)(-) but from another isomer, possibly (SCNO)(-). | - |
dc.description.statementofresponsibility | Suresh Dua, Micheal J. Maclean, Mark Fitzgerald, Andrew M. McAnoy, and John H. Bowie | - |
dc.language.iso | en | - |
dc.publisher | Amer Chemical Soc | - |
dc.source.uri | http://dx.doi.org/10.1021/jp058144t | - |
dc.subject | Thiocyanates | - |
dc.subject | Lactoperoxidase | - |
dc.subject | Anti-Infective Agents | - |
dc.subject | Molecular Structure | - |
dc.subject | Oxidation-Reduction | - |
dc.subject | Catalysis | - |
dc.subject | Isomerism | - |
dc.subject | Models, Biological | - |
dc.subject | Mass Spectrometry | - |
dc.title | Is the hypothiocyanite anion (OSCN)⁻ the major product in the peroxidase catalyzed oxidation of the thiocyanate anion (SCN)⁻? A joint experimental and theoretical study | - |
dc.title.alternative | Is the hypothiocyanite anion (OSCN)(-) the major product in the peroxidase catalyzed oxidation of the thiocyanate anion (SCN)(-)? A joint experimental and theoretical study | - |
dc.type | Journal article | - |
dc.provenance | Web Release Date: March 21, 2006 | - |
dc.identifier.doi | 10.1021/jp058144t | - |
pubs.publication-status | Published | - |
Appears in Collections: | Aurora harvest 6 Chemistry publications |
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