Abstract This paper predicted the electrophilic substitution reactive site of heterocyclic compounds by condensed Fukui function. Results showed effective prediction for penta-cyclic compound, while poor prediction for hexa-cyclic compound. Then the frontier molecular orbital theory was employed for reactive site prediction, and the results indicated that pz orbital character of the highest occupied molecular orbital was an effective criterion.
HE Qin, FENG Gui-Rong, WANG Xiu-Ge, CAI Ming-Jian. Prediction of Electrophilic Substitution Reactive Site of Heterocyclic Compounds by Gaussian Quantum Calculation[J]. , 2016, 37(8): 70-72.
