In this study we used DFT B3LYP/6-31G(d) to determine certain thermodynamic properties, transition states, energies of the highest occupied molecular orbits (HOMO) and lowest unoccupied molecular orbits (LUMO), the difference between the two energies (εLUMO–εHOMO), global indices and chemical potentials of the reaction between tetrachloromethane and triethyl phosphite P(OEt)3. Our results show that triethyl phosphite behaves as a nucleophile, while tetrachloromethane behaves as an electrophile. The nucleophilic attack takes place preferentially at the chlorine atom of the tetrachloromethane rather than at the carbon atom. The reaction is exothermic and regioselective, and the reaction mechanism is controlled by charge transfer.
