13C NMR chemical shifts and relative energies of eight C119 isomers are calculated within the density-functional-based tight-binding (DFTB) and the IGLO-DFTB (individual gauge for local orbitals) models. The calculated 13C NMR pattern of one C2 isomer differs considerably from those of other candidates and has a close match with the spectrum of the experimental species. This isomer has also the lowest energy of those studied.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry