Theoretical C-13 and N-15 NMR spectra for the C48N12 azafullerene

• 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

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