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Theoretical C-13 an...
Theoretical C-13 and N-15 NMR spectra for the C48N12 azafullerene
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Schimmelpfennig, B. (författare)
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- Ågren, Hans (författare)
- KTH,Bioteknologi
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Csillag, S. (författare)
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(creator_code:org_t)
- 2003
- 2003
- Engelska.
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Ingår i: Synthetic metals. - 0379-6779 .- 1879-3290. ; 132:3, s. 265-268
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- C-13 and N-15 NMR chemical shifts are predicted by density functional theory (DFT) calculations for the recently proposed and experimentally supported aza[60] fullerene C48N12. The accuracy of the chosen approach is judged by employing it for a simplified model of the C-C bonded C59N dimer, for which experimental and theoretical data are available. The obtained results indicate the C-13 chemical shifts to spread over a range of 25 ppm and the N-15 chemical shifts to separate by about 12 ppm for C48N12, thus supporting the idea to use NMR measurements as a tool to investigate the structure of azafullerenes and onion-like microstructures of carbon nitrides.
Nyckelord
- aza[60]
- fullerene
- density functional theory
- NMR
- density-functional theory
- gaussian-basis sets
- nitride thin-films
- carbon nitride
- chemical-shifts
- ipr isomers
- (c59n)(2)
- fullerene
- hard
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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