DFT analysis on the reaction mechanism of Diels-Alder reaction between 2,4-hexane-1-ol and maleic anhydride

Abstract

Diels Alder reactions are the best method for synthesis of various important molecules. In this work mechanism between maleic anhydride and 2,4-hexadiene-1-ol has been explained by DFT. By using B3LYP method with 6-311G basis set, fukui function, chemical hardness, softness, electrophilicity index, electrochemical potential and thermodynamic properties are calculated. As we vary solvent such as toluene, the gap between product HOMO and LUMO decreases from 0.24 to 0.22 eV in PCM model. Thermodynamic parameters like enthalpy, entropy, internal energy increase by rise in temperature but Gibbs free energy decreases.