QSAR study on polycyclic aromatic hydrocarbons
Shi Ling · 2004
By GFA regression method,the quantitative equation with good fitness and strong predictivity was established to correlatestructure information and fluorescence intensity of polycyclic aromatic hydrocarbons.The result shows that the molecular orbital energygap(LUMO-HOMO),Highest Occupied Molecular Orbital(HOMO-MOPAC)and Superdelocalizability(Sr)are the primary factors thataffect the fluorescence intensity of polycyclic aromatic hydrocarbons.