Modeling of EPR parameters of copper(II) aqua complexes
2007 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 332, no 2-3, 176-187 p.Article in journal (Refereed) Published
In this paper we report density functional theory calculations of the electronic g-tensor and hyperfine coupling constants of the copper dication in sixfold- and fivefold-coordination models of the first aqueous solvation sphere. The obtained results indicate that the electronic g-tensor of these copper complexes in combination with hyperfine coupling constants of copper in principle can be used to elucidate the coordination environment of the hydrated copper dication. In addition to these results, we have designed a methodology for accurate evaluation of electronic g-tensors and hyperfine coupling tensors in copper complexes, and demonstrate the applicability of this approach to copper dication aqua complexes.
Place, publisher, year, edition, pages
2007. Vol. 332, no 2-3, 176-187 p.
copper dication; EPR; DFT; g-tensor; hyperfine coupling tenser
IdentifiersURN: urn:nbn:se:kth:diva-8423DOI: 10.1016/j.chemphys.2006.11.015ISI: 000244549500004ScopusID: 2-s2.0-33846818730OAI: oai:DiVA.org:kth-8423DiVA: diva2:13738
QC 201007142008-05-122008-05-122010-07-14Bibliographically approved