ABSTRACT
In this work, we will express a comprehensive theoretical study on C32H12 as a new bowl-shaped structure and a sub-fullerene structure. The specific structural properties of title compound were evaluated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) 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, natural bond orbital (NBO) charges, 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. Results 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.
Acknowledgment
The authors are grateful to University of Kashan for supporting this work by Grant No. 463577/2.