Dft-based analytical evaluation of reaction pathways and stereochemical behavior

Abstract

This paper involves an analytical analysis of reactions pathways and stereochemical behavior of some organic elimination reactions using Density Functional Theory (DFT). Mechanistic and energetic properties of ethyl chloride and 2(dimethylamino)ethyl chloride were studied based on B3LYP functional with 6-31++G(d,p) basis set. The optimization of geometry of reactants, transition states and products was conducted to gain insight into the change in structure throughout the reaction process. Energetic parameter like activation energy, enthalpy and Gibbs free energy were determined in order to determine the viability of various reaction paths. The findings suggest that the non-assisted elimination route is energetically more preferable over the anchimeric-assisted one. The changes in the distribution of electrons and bond order in the reaction were also determined by Natural Bond Orbital (NBO) analysis and Wiberg bond indices. These results allow obtaining a vivid idea of the reaction mechanism, changes in electronic structure, and stereochemical behavior by showing that DFT techniques are useful in the study of reaction kinetics and mechanistic pathways in organic chemistry.