Quantum-Chemical Calculations of First-Order Hyperpolarizability of Epoxy Oligomers with Chromophore in the main Chain

Results of quantum-chemical calculations of first hyperpolarizabilities for a number of epoxy oligomers with nonlinear optical (NLO) chromophores incorporated into the main chain as a side group are presented. These oligomers simulate the internode chains of cross-linked NLO materials, which are the most promising candidates for application in optoelectronics. The attempt is made to establish a relationship between the hyperpolarizability and the conformation of the bearing chain in the vicinity of the chromophore. The structure and conformation of the oligomer chain are shown to affect significantly the longitudinal hyperpolarizability of the chromophore. Some recommendations are given to obtain hyperpolarizability values optimal for the studied molecular systems.