Electrophilic Aromatic Nitration: Substituent Effects of Monosubstituted Benzenes

By the method of Density Functional Theory, at B3LYP/6-311G** level, works are done to optimize the charge distribution of nine kinds of aromatic groups. Meanwhile, the activation hardness is introduced and used to check the presented. calculations' validity. Based on these studies, the orientation of electrophilic aromatic substitution is discussed. Experimental results show that the nitrification activity described with NBO net charge has a relationship with the nitrification strength, and it is an excellent index for predicting orientation effects.