Étude théorique des réactions atmosphériques

Abstract

.The work presented in this thesis aims to the theoretical study of some atmospheric reactions: 1 - The study of the regioselectivity of the addition of triplet oxygen substituted olefins 2-Reaction of trans-2-butene with triplet oxygen to highlight the reaction mechanism and explain the formation of major products 3-Reaction of cis-2-butene with triplet oxygen to highlight the reaction mechanism, explain the formation of major products and compare both cis- and trans-2-butene reactions 4- Reaction of 1-butene with triplet oxygen to highlight the complex reaction mechanism of this reaction The theoretical study was performed by using different quantum approaches, namely, the transition state theory, the MP2 theory and CBS methods. The calculations were performed with the Gaussian program using the CBS-QB3 method.