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

摘要

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,lambda_(max)values,and charge densities for all structures are reported.