Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
MCSCF and DFT calculations of EPR parameters of sulfur centered radicals
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-9123-8174
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2000 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 328, no 06-apr, 483-491 p.Article in journal (Refereed) Published
Abstract [en]

The EPR parameters of sulfur centered radicals are different depending on the radical structure, charge and solvent. That is, the g- and A-tensor components provide significant patterns which may distinguish sulfur radical structures from each other. In the present work, these EPR parameters were calculated for monosulfide radicals (RS'), disulfide radicals (RSS.), radical cations ((RSSR+)-S-.) and anions ((RSSR-)-S-.), with R = CH3, using the MCSCF linear response and DFT/B3LYP methods. Results were in agreement with experimental data for the cases when well-resolved EPR spectra are available. Especially, the assignment of the disulfide anion in ribonucleotide reductase was confirmed. The results indicate that investigations with the present computational methods on refined structures and solvent modeling may provide interpretations of experimental data on unassigned radical species.

Place, publisher, year, edition, pages
2000. Vol. 328, no 06-apr, 483-491 p.
Keyword [en]
density-functional calculations, hyperfine coupling-constants, electron-paramagnetic-resonance, i ribonucleotide reductase, g-tensors, irradiated crystals, mutant, anion, e441q, s-33
Identifiers
URN: urn:nbn:se:kth:diva-20099DOI: 10.1016/S0009-2614(00)00961-1ISI: 000089836500026OAI: oai:DiVA.org:kth-20099DiVA: diva2:338792
Note

QC 20100525

Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Vahtras, OlavÅgren, Hans

Search in DiVA

By author/editor
Vahtras, OlavÅgren, Hans
By organisation
Biotechnology
In the same journal
Chemical Physics Letters

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 35 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf