Ground state vibrational spectra of corannulene: a theoretical study

Abstract

The force field and vibrational spectra of corannulene at HF/4-21G, HF/6-31G ∗ and HF/6-311G ∗∗ levels are presented. The force constants are compared to those of the structurally related molecules. The results show that the force constant values for corannulene are intermediate between the planar aromatic systems and the rigid cage structures. Probable assignments are proposed for all the calculated fundamentals based on their potential energy distribution.