Investigation and comparative study of the quantum molecular descriptors derived from the theoretical modeling and Monte Carlo simulation of two new macromolecular polyepoxide architectures TGEEBA and HGEMDA

Abstract

Our objective is to compare the performance of the quantum parameters of two new synthesized multifunctional polymeric architectures: triglycidyl ether ethylene of bisphenol A (TGEEBA) and hexaglycidyl ethylene of methylene dianiline (HDEMDA). Calculations have been performed with Gaussian software package and the prediction of the quantum molecular descriptors of the two new macromolecular matrices are namely: the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest molecular orbital (ELUMO), the ionization potanial (IP), the electron affinity (EA), gap energy (ΔE), softness (σ), electronegativity (χ), hardness (ƞ), the electrophilic character (ω) and the function of the transferred electrons of coating on the surface of the metal (ΔN), etc. These were calculated by the functional density theory method (DFT) with 6–311 G (d, p) basis sets. The local reactivity of two polymers has been studied through the Fukui indices. Indeed, we conclude that the matrix HGEMDA has a low value of the adsorption energy than that of the TGEEBA, indicating that this polymer has a high adsorption capacity on the metal surface. Finally, the results obtained by the Monte Carlo simulation are in very good agreement with the data of the theory of the DFT. Keywords: Polymer, Architecture, DFT, Local reactivity, Fukui indices, Monte Carlo