Ground state vibrational spectra of corannulene: a theoretical study

The force field and vibrational spectra of corannulene at HF/4-21G, HF/6-31 G* and HF/6-311G** levels are presented. The force constants are compared t o those of the structurally related molecules. The results show that the fo rce constant values for corannulene are intermediate between the planar aro matic systems and the rigid cage structures. Probable assignments are propo sed for all the calculated fundamentals based on their potential energy dis tribution. (C) 2001 Elsevier Science B.V. All rights reserved.