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EPR and ENDOR studi...
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Hosseini, A.Department of Physics, University of Oslo, P.O. Box 1048, Blindern, N-0316, Oslo, Norway
(författare)
EPR and ENDOR studies of single crystals of 2-oxazolidinone X-irradiated at 295 K
- Artikel/kapitelEngelska2002
Förlag, utgivningsår, omfång ...
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2002-11-05
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Royal Society of Chemistry (RSC),2002
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:liu-46848
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-46848URI
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https://doi.org/10.1039/b208619kDOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:art swepub-publicationtype
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When single crystals of the 5-membered heterocyclic ring structure 2-oxazolidinone (C3O2NH5) are irradiated at room temperature, the major radical formed (R1) decays during a period of a few hours, leaving a broad, unstructured EPR spectrum not amenable to analysis. Cooling the crystals to about 140 K immediately after irradiation at room temperature allows analysis of the R1 radical by EPR and ENDOR. The radical is formed by a net H-abstraction from one of the two methylene groups of the molecule. A full EPR and ENDOR analysis of four proton interactions (one a-coupling, and three ß-couplings) together with ESR evidence for a small nitrogen hyperfine interaction allowed for a precise identification of R1. The results show that the carbon-centered radical R1 is puckered at the radical center. Using DFT calculations together with the experimental EPR and ENDOR results, the torsion angle of the C1-H bond with respect to the N-C1-C2 plane is estimated to be 13-15° (bending angle 0˜ 7°). The DFT calculations reproduced the carbon-bonded proton hyperfine coupling constants satisfactorily but failed to reproduce the experimental results for the nitrogen and nitrogen-bonded proton hyperfine interactions. © The Owner Societies 2002.
Ämnesord och genrebeteckningar
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TECHNOLOGY
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TEKNIKVETENSKAP
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Lund, AndersLinköpings universitet,Tekniska högskolan,Kemisk Fysik(Swepub:liu)andlu77
(författare)
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Sagstuen, E.Department of Physics, University of Oslo, P.O. Box 1048, Blindern, N-0316, Oslo, Norway
(författare)
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Department of Physics, University of Oslo, P.O. Box 1048, Blindern, N-0316, Oslo, NorwayTekniska högskolan
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Physical Chemistry, Chemical Physics - PCCP: Royal Society of Chemistry (RSC)4:24, s. 6086-60911463-90761463-9084
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