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Hydrogen-bonding ef...
Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals : relativistic density functional investigation
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Neyman, K. M. (author)
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Ganyushin, D. I. (author)
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- Rinkevicius, Zilvinas (author)
- KTH,Bioteknologi
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Rosch, N. (author)
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(creator_code:org_t)
- 2002-09-09
- 2002
- English.
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In: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 90:05-apr, s. 1404-1413
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- 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.
Keyword
- g-tensors
- hydrogen bonding
- semiquinone anion radicals
- EPR spectroscopy
- molecular g-tensors
- hyperfine couplings
- ab-initio
- approximation
- energy
- resolution
- behavior
- orbitals
- epr
Publication and Content Type
- ref (subject category)
- art (subject category)
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