Короткова, Ірина Валентинівна2020-03-022020-03-022020-02-05978-92-9472-193-8https://dspace.pdau.edu.ua/handle/123456789/7554The molecular modeling of polymeric photorefractive composites with DπA chromophores were carried out using B3LYP level of density functional theory (DFT). A relationship between electronic structure and nonlinear optical activity of chromophores (NLO) was found. Computation analyze confirmed that presented composites can be used as an effective NLO material.photorefractive polymers, quantum-chemical calculation, polarizability, hyperpolarizabilityArticle