γ-butyrolactone is a chemical intermediate used in many organic reactions. It is also used in phytochemistry and biology for the production of growth hormones. Experimentally; the obtaining of γ-butyrolactone is done by several chemical routes; the addition of haloacetates to alkenes is an example.

In this study; we will be interested on the theoretical elucidation of the addition reaction of Bromoacetate; Chloroacetate and Iodoacetate on an unsubstituted alkene to form γ-butyrolactone. The transition state theory approach was used; in the first time; and the different stationary states were optimized at the DFT (B3LYP) level with the basis 6-31G (d, p). The transition states have been well located; optimized and successfully confirmed.

The different reactivity indices resulting from the conceptual DFT were calculated; in the second time; in order to identify the different reactional sites. A good agreement was found between the different theoretical approaches used in this study.