Molecular Structure, Spectroscopic, Local and Global Reactivity Descriptors and NBO Analysis of C₃₂H₁₂: A New Buckybowl and Sub-Fullerene Structure

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.

KEYWORD:

• C₃₂H₁₂
• Carbon nanostructure
• Sub-fullerene
• DFT
• TD-DFT
• Polycyclic

Acknowledgment

The authors are grateful to University of Kashan for supporting this work by Grant No. 463577/2.