Theoretical C-13 and N-15 NMR spectra for the C48N12 azafullerene
2003 (English)In: Synthetic metals, ISSN 0379-6779, Vol. 132, no 3, 265-268 p.Article in journal (Refereed) Published
C-13 and N-15 NMR chemical shifts are predicted by density functional theory (DFT) calculations for the recently proposed and experimentally supported aza 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.
aza, fullerene, density functional theory, NMR, density-functional theory, gaussian-basis sets, nitride thin-films, carbon nitride, chemical-shifts, ipr isomers, (c59n)(2), fullerene, hard
IdentifiersURN: urn:nbn:se:kth:diva-22221ISI: 000180723100008OAI: oai:DiVA.org:kth-22221DiVA: diva2:340919
QC 201005252010-08-102010-08-10Bibliographically approved