Density functional theory study of 9,10-anthraquinone and its structural isomers

Ab initio molecular orbital calculations at B3LYP/6-31 + G* and B3LYP/6-311 + G** levels of theory are reported for 9,10-anthraquinone (9,10-AQ) and its structural isomers (1,4-AQ, 1,5-AQ, 1,7-AQ, 1,10-AQ, 2,3-AQ, 2,6-AQ, and 2,9-AQ). Relative energies, dipole moments, HOMO–LUMO energies, λmax values, and charge densities for all structures are reported.