Structures of the five most stable isomers of .
Representation of the HOMO of and the HOMO of .
relative concentrations of the isomers.
Simulated IR spectra for several isomers.
The ZINDO/SCI predicted electronic spectra of the most stable isomers and the isotropically averaged static second-order hyperpolarizabilities predicted by ZINDO/SOS.
The pentagon adjacency (PA) number of different isomers of , and the relative energies are predicted with PM3 and HCTH/3-21G.
The electronic states, vertical electron affinities (VEA, eV), HOMO-LUMO gaps (, eV), relative energies (kcal/mol), and NICS values (ppm) of fullerene isomers and ions. The relative energies and reaction energies (, kcal/mol) of are also presented. All the values are obtained at level.
The isotropically averaged values of the second-order hyperpolarizability of and predicted by ZINDO/SCI with the SOS model (units in ) in the presence of external field . The values for are from Ref. 33.
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