Ab initio SCF-MO study of quinones of azulene

Ab initio calculations at HF/6-31G∗∗ and B3LYP/6-31G∗∗ levels of theory for geometry optimization, and MP2/6-31G∗∗//HF/6-31G∗∗ and MP2/6-31G∗∗//B3LYP/6-31G∗∗ for single point total energy calculations are reported for azulene and 16 quinones of azulene. Among azuloquinones, the 1,5-isomer is calculated to be having the most stable geometry; the 1,7- and 1,6-isomers are 2.78 and 27.36 kJ mol−1 less stable, respectively.