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Probing weak molecu...
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Felicissimo, V.C.KTH,Teoretisk kemi,Universidade Federal de Minas Gerais, Brazil
(författare)
Probing weak molecular orbital interactions in non-conjugated diene molecules by means of near-edge X-ray absorption spectroscopy
- Artikel/kapitelEngelska2005
Förlag, utgivningsår, omfång ...
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2005-08-04
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American Chemical Society (ACS),2005
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printrdacarrier
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LIBRIS-ID:oai:DiVA.org:kth-14990
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-14990URI
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https://doi.org/10.1021/jp044757eDOI
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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
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QC 20101022 Tidigare titel: Probing through-bond and through-space interactions by means of near-edge x-ray absorption spectroscopy. A theoretical study on non-conjugated diene molecules.
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Carbon and oxygen near-edge X-ray absorption fine structure (NEXAFS) spectra of 1,4-cyclohexadiene, p-benzoquinone, norbornadiene, norbornadienone, and cis-cis-[4,4,2]propella-3,8-diene-11,12-dione were calculated by means of Hartree-Fock and hybrid density functional theory using the static-exchange (STEX) approximation. The NEXAFS spectra are used as a probe to identify weak molecular interactions between the two non-conjugated ethylenic pi* orbitals present in these molecules. We show that the X-ray absorption spectrum of 1,4-cyclohexadiene exhibits some particular spectral structures in the discrete energy region that evidence diene through-bond orbital interaction, whereas absorption peaks are identified in the norbornadiene and norbornadienone spectra that indicate effective through-space orbital interactions. The molecular structure of the cis-cis-[4,4,2]propella-3,8-diene-11,12-dione isomer is such that the indirect through-bond or through-space diene orbital interactions are too weak to be assigned by its C1s NEXAFS spectrum.
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Biuppslag (personer, institutioner, konferenser, titlar ...)
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Cesar, A.
(författare)
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Luo, YiKTH,Teoretisk kemi(Swepub:kth)u126eitw
(författare)
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Gel'mukhanov, FarisKTH,Teoretisk kemi(Swepub:kth)u1tlrmzw
(författare)
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Ågren, HansKTH,Teoretisk kemi(Swepub:kth)u1l2s96v
(författare)
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KTHTeoretisk kemi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Physical Chemistry A: American Chemical Society (ACS)109:33, s. 7385-73951089-56391520-5215
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