Manganese Oxidation State Assignment for Manganese Catalase.
The oxidation state assignment of the manganese ions present in the superoxidized manganese (III/IV) catalase active site is determined by comparing experimental and broken symmetry density functional theory calculated N, O, and H hyperfine couplings. Experimental results have been interpreted to in...
| Published in: | Journal of the American Chemical Society Vol. 138; no. 13; pp. 4358 - 4362 |
|---|---|
| Main Authors: | , |
| Format: | Article |
| Published: |
American Chemical Society
4/6/2016
|
| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=114714926&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 114714926 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 4/6/2016 vid: 138 iid: 13 pid: 997 pub: American Chemical Society artinfo: ui: 114714926 10.1021/jacs.6b02600 ppf: 4358 ppct: 4 formats: tig: atl: Manganese Oxidation State Assignment for Manganese Catalase. aug: au: Beal, Nathan J. O'Malley, Patrick J. affil: School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom su: Oxidation Manganese Catalase Density functional theory Hyperfine coupling sug: subj: Oxidation Manganese Catalase Density functional theory Hyperfine coupling ab: The oxidation state assignment of the manganese ions present in the superoxidized manganese (III/IV) catalase active site is determined by comparing experimental and broken symmetry density functional theory calculated N, O, and H hyperfine couplings. Experimental results have been interpreted to indicate that the substrate water is coordinated to the Mn(III) ion. However, by calculating hyperfine couplings for both scenarios we show that water is coordinated to the Mn(IV) ion and that the assigned oxidation states of the two manganese ions present in the site are the opposite of that previously proposed based on experimental measurements alone. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2016 holdings: @attributes: islocal: N |
|---|