Monsurat M. Lawal¹, Tugba G Kucukkal^1,

This paper presents an undergraduate computational chemistry lab experiment of the E2 elimination reaction of 2-bromopropane to form propene. Utilizing the Hartree-Fock (HF) and Density Functional Theory (DFT) methods within the computational frameworks of Avogadro and ORCA, the experiment offers a comprehensive insight into the reaction mechanism, activation energy, and electronic structure changes associated with the reaction. The experiment was structured to enhance students' understanding of key concepts in quantum chemistry and organic chemistry, including molecular orbitals, electron density, and reaction kinetics. By calculating and analyzing the activation energy and reaction pathways, students will gain a deepened understanding of the transition states and the energy profiles of the E2 elimination process. The experiment effectively demonstrates theoretical principles applications to practical scenarios, correlating computational findings with experimental data when available, thereby bridging the gap between theory and practice. It also fosters the development of critical thinking and problem-solving skills through hands-on experience with computational tools and data analysis. This approach not only elucidates the fundamental principles of the E2 elimination reaction but also highlights the versatility and significance of computational methods in modern chemical research and education.

E2 elimination reaction, computational chemistry experiment, undergraduate experiment, organic chemistry