Prediction of radical reaction site(s) of polycyclic aromatic hydrocarbons by atomic charge distribution calculation using the DFT method

The atomic charge distributions on each atom of the PAHs were obtained using the CHelpG and MK methods with the optimized structural parameters determined by DFT calculation at the level of BLYP/6-311++G(d,p). By comparing the experimentally obtained oxidation position(s) and the calculated atomic charges on carbon atoms of PAHs, we found that the oxidation reaction mainly occurred at the carbon(s) having the higher atomic charges.

These reaction products can be predicted by DFT method.