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Hydrogen-bonding ef...
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Neyman, K. M.
(författare)
Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals : relativistic density functional investigation
- Artikel/kapitelEngelska2002
Förlag, utgivningsår, omfång ...
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2002-09-09
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Wiley,2002
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-22039
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-22039URI
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https://doi.org/10.1002/qua.10354DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20100525
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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.
Ämnesord och genrebeteckningar
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g-tensors
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hydrogen bonding
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semiquinone anion radicals
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EPR spectroscopy
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molecular g-tensors
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hyperfine couplings
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ab-initio
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approximation
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energy
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resolution
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behavior
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orbitals
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epr
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Ganyushin, D. I.
(författare)
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Rinkevicius, ZilvinasKTH,Bioteknologi(Swepub:kth)u1ad7nfi
(författare)
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Rosch, N.
(författare)
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KTHBioteknologi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:International Journal of Quantum Chemistry: Wiley90:05-apr, s. 1404-14130020-76081097-461X
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