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Calculations for 13C NMR chemical shifts and relative energies of eight C119 isomers within the density-functional-based tight-binding and the individual gauge for local orbitals models are presented. The calculated 13C NMR chemical shifts are compatible with the experimental spectrum.

Simulation of (super)13 C NMR spectra of fullerenes and fullerene molecules has been performed by means of a density-functional based tight-binding method. The authors discuss the correlation between local geometry and calculated shift for atoms in pentagon sites.

The integrated application of experimentation, inelastic neutron scattering and the computational molecular mechanics (MM3) model were used to evaluate the 2:1 inclusion complex of calixarenes. Results show different spectral signatures between the 2:1 inclusion complex of p-tert-butylcalix[4]arene and p-xylene and the hypothetical 1:1 complex. The variation is attributed to the intense band identified only with p-xylene.

A study was conducted to determine the energetically favored isomer set for the C116 fullerene using combined topological and quantum mechanical methods. The adjacency matrices were determined using spiral codes for the complete set of isomeric C116 fullerene structures. Results indicated that C116 parallels C84 wherein two isomers are almost isoenergetic. Findings also suggested that the most stable isomer of the fullerene supports the hexagon-neighbor rule.

The calculated binding energies and spectroscopic properties of C70 dimers are presented. The two most stable isomers of the set of conceivable [2 + 2] cycloaddition products are isoenergetic, and both are compatible with NMR, infrared, and Raman data on the product synthesized by Lebedkin et al.