Computational dertermination of protonation for aromatic derivatives

Protonation is an important process relating to various fields, such as biological reactions, and organic chemical synthesis. The determining position of protonation has been involved many challenging issues which are usually impossible directly predict the positions attaching protons from structures molecules. However, predicting for aromatic rings particularly since it decides form preferred in main products. For this reason, solving task interesting chemists last decades with studies carried out. Many results have achieved field both experimental computational efforts. In present work, three derivatives were investigated via approach geometry configuration relevant protonated molecules optimized using molecular modeling method. showed that was strongly influenced when groups OH-, CH3-, NH2- appear cases studied including phenol, aniline toluene.