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Theoretical C-13 and N-15 NMR spectra for the C48N12 azafullerene
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2003 (English)In: Synthetic metals, ISSN 0379-6779, E-ISSN 1879-3290, Vol. 132, no 3, 265-268 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2003. Vol. 132, no 3, 265-268 p.
Keyword [en]
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
Identifiers
URN: urn:nbn:se:kth:diva-22221ISI: 000180723100008OAI: oai:DiVA.org:kth-22221DiVA: diva2:340919
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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