STUDYING THE VIBRATION FREQUENCIES OF CORANNULENE AND IT'S POSITIVE AND NEGATIVE RADICAL IONS USING QUANTUM MECHANICAL CALCULATIONS

Abstract

The vibration frequencies, IR absorption intensities and normal coordinates of theCorannulene radical cation and anion were calculated applying the MINDO/3, PM3, (DFT (B3LYP/6-311G)) quantum mechanical methods. The results allowed proper assignments for the frequencies ofthe experimentally known, radical cation vibrations. They provided pre estimation of the radical anionfrequencies. Comparison is done for the frequencies of the ions with those of the neutral Corannulenemolecules.