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Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals: relativistic density functional investigation
KTH, Superseded Departments, Biotechnology.
2002 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 90, no 05-apr, 1404-1413 p.Article in journal (Refereed) Published
Abstract [en]

we report results of systematic g-tensor calculations of hydrogen-bonded complexes of two benchmark semiquinone anion radicals, 1,4-benzoquinone and tetramethyl-1,4-benzoquinone (duroquinone), with water and methanol molecules, The calculations have been carried out with the help of a recently developed g-tensor module that is based on a relativistic density functional method that takes spin-orbit interaction self-consistently into account. We demonstrate the applicability of this new computational scheme to describe quantitatively delicate effects, of hydrogen bonding on electronic g-tensor values. Also, we explored general trends of how g-tensors depend on the structure and stoichiometry of hydrogen-bonded semiquinone complexes. Complexes exhibiting one hydrogen bond per oxygen atom of the quinones with a linear arrangement of the C=(OH)-H-... moieties were. shown to feature g-shifts induced by these hydrogen bonds that are in close agreement with measured electron paramagnetic resonance data. Based on deviations of calculated and measured g-components, we classify all other model complexes Studied as less probable Under the experimental conditions.

Place, publisher, year, edition, pages
2002. Vol. 90, no 05-apr, 1404-1413 p.
Keyword [en]
g-tensors, hydrogen bonding, semiquinone anion radicals, EPR spectroscopy, molecular g-tensors, hyperfine couplings, ab-initio, approximation, energy, resolution, behavior, orbitals, epr
URN: urn:nbn:se:kth:diva-22039ISI: 000179183600014OAI: diva2:340737
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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