liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • 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
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Linkoping Univ, Inst Phys & Measurement Technol, SE-58183 Linkoping, Sweden Royal Inst Technol, PDC, SE-10044 Stockholm, Sweden.
Linkoping Univ, Inst Phys & Measurement Technol, SE-58183 Linkoping, Sweden Royal Inst Technol, PDC, SE-10044 Stockholm, Sweden.
2000 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 328, no 4-6, 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. (C) 2000 Elsevier Science B.V. All rights reserved.

Place, publisher, year, edition, pages
2000. Vol. 328, no 4-6, 483-491 p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-49571OAI: oai:DiVA.org:liu-49571DiVA: diva2:270467
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-12

Open Access in DiVA

No full text

Authority records BETA

Engstrom, Maria

Search in DiVA

By author/editor
Engstrom, Maria
By organisation
Department of Physics, Chemistry and BiologyThe Institute of Technology
In the same journal
Chemical Physics Letters
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 48 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • 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