Density functional theory investigation of reaction mechanisms and stereochemical outcomes

Abstract

Density functional theory (DFT) is an influential computational technique that is common in studying the electronic structure, reaction pathways, and stereochemical products of chemical reactions. The current project concentrates on DFT use in determining reaction pathways, intermediates, transition states, and activation energies in a bid to learn about the kinetics and thermodynamics that control the chemical transformations. It also examines how stereochemistry, i.e. notions of chirality, enantiomers and diastereomers, can exclude or include certain chemical reactions. The paper states the computational protocols, basis sets, exchange-correlation functionals, catalyst modeling’s, and stereochemical control processes utilized in the theoretical studies. Moreover, the difficulties in stereo controlled synthesis and the even more general usability of stereochemistry in other areas, in particular, pharmaceuticals, materials science, agrochemicals, and biological systems, are mentioned. All in all, the combination of DFT-based calculation analysis and chemical theory provides a greater insight into molecular reactivity and stereochemical selectivity, which can be used to design a more efficient and selective chemical process.