13C NMR Parameters of Disordered Carbons:Atomistic Simulations, DFT Calculations and Experimental Results
Language
EN
Article de revue
This item was published in
Journal of Physical Chemistry C. 2020-05-13, vol. 124, n° 23, p. 12784-12793
English Abstract
The 13C NMR chemical shifts corresponding to different sites in atomistic models of disordered carbons were computed at different H contents by employing DFT calculations. Structural models were generated by molecular ...Read more >
The 13C NMR chemical shifts corresponding to different sites in atomistic models of disordered carbons were computed at different H contents by employing DFT calculations. Structural models were generated by molecular dynamics simulations and validated by the pair distribution functions; further bonding analyses were carried out to determine the amount of sp3 and sp2 carbons in the structures. Specifically, the obtained results allow the distinction of the chemical shifts associated with different types of carbon sites, with different hybridization states and bonded or not to a hydrogen atom. The calculated NMR spectra show excellent agreement with experimental data and are thus useful to identify local structural features of disordered carbons.Read less <
English Keywords
Hydrocarbons
Carbon
Aromatic compounds
Nuclear magnetic resonance spectroscopy
Materials