A Theoretical Study of Structure and Electronic Properties of Poly (ɛ-Caprolactone) By Density Functional Study

The purpose of this research is to determine the structure's electrophilic and nucleophilic character by examining at local global chemical activity factors. electronic behavior Poly (ɛ-caprolactone) was investigated theoretical quantum computation for purpose. Natural Bonding Orbital (NBO) analysis a powerful technique studying stabilization energy E(2), conjugated interactions, charge transfer in chemistry molecular systems. Furthermore, dipole moment, polarizability, hyper polarizability characteristics were used nonlinear optics (Nonlinear Optical, NLO) features. All calculations structure calculated via Density Functional Theory (DFT) method B3LYP level STO-3G basis set.