Characterization and DFT studies of Cis, Trans and Vinyl Derivatives of 1,4-butadiene Using C20 in Different Temperatures

Abstract

<strong> </strong>In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C₂₀ in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calculations of the thermodynamic parameters were performed on all of them. In the following, changes in parameters of energy such as specific heat capacity, enthalpy, entropy and Gibbs free energy, which were calculated per molecular weight, molecular volume to and surface, which were measured in this probe, were evaluated with respect to each other.