Computational study of the formation of benzyne

Formation of benzyne via two different reactions is studied using quantum computational techniques at density functional theory B3LYP level using 6- 31G* and 6-31G** basis sets. Optimized transition state structures and the corresponding activation energies and negative mode imaginary frequencies are calculated. The intrinsic reaction coordinate is scanned to justify uniqueness of the identified TS structures of the reaction pathes. Solvent effect on the optimized stable and TS structures, and activation energies of the reactions are also investigated using IPCM model