Full analysis of C32H12 as a new buckybowl and a sub-fullerene structure: A theoretical study

In this article, we will convey a theoretical study on a new bowl-shaped structure. The specific structural properties of title compound were evaluated by density functional theory and time-dependent density functional theory computations. A wide study of vibrational spectral analysis has been done and assignments of the fundamental modes have been proposed on the basis of peak positions. Relative frequencies, Mulliken atomic charges and Natural Bond Orbital charges (NBO), HOMO–LUMO energies and several thermodynamic properties in the ground state were calculated using B3LYP/6-311++G(d,p) level of theory. The C32H12 was subjected to the analysis of simulated properties include geometries, charges, 13C NMR, 1H NMR and UV/visible spectra. Result showed that most of the modes have wavenumbers in the expected range. Global and local reactivity descriptors of the C32H12 have been computed. The theoretical IR and Raman spectra have also been constructed. NBO study explains charge delocalization of the title molecule.

کلیدواژه ها:

C32H12 ، Fukui function ، Carbon nanostructure ، Sub-fullerene ، TD-DFT