MCSCF and DFT calculations of EPR parameters of sulfur centered radicals
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
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.
density-functional calculations, hyperfine coupling-constants, electron-paramagnetic-resonance, i ribonucleotide reductase, g-tensors, irradiated crystals, mutant, anion, e441q, s-33
IdentifiersURN: urn:nbn:se:kth:diva-20099DOI: 10.1016/S0009-2614(00)00961-1ISI: 000089836500026OAI: oai:DiVA.org:kth-20099DiVA: diva2:338792
QC 201005252010-08-102010-08-102013-01-23Bibliographically approved