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Probing weak molecu...
Probing weak molecular orbital interactions in non-conjugated diene molecules by means of near-edge X-ray absorption spectroscopy
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- Felicissimo, V.C. (författare)
- KTH,Teoretisk kemi,Universidade Federal de Minas Gerais, Brazil
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Cesar, A. (författare)
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- Luo, Yi (författare)
- KTH,Teoretisk kemi
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- Gel'mukhanov, Faris (författare)
- KTH,Teoretisk kemi
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- 2005-08-04
- 2005
- Engelska.
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 109:33, s. 7385-7395
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- through-bond interactions
- negative-ion states
- photoelectron-spectroscopy
- electron transmission
- para-benzoquinone
- shell excitation
- anion states
- pi-orbitals
- spectra
- 1
- 4-cyclohexadiene
- Theoretical chemistry
- Teoretisk kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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