Exploration of a series-type multifunctionalized nonlinear optical chromophore concept

Density functional theory calculations were used to develop understanding of the effects of differing substitution patterns in multiply donor and acceptor substituted nonlinear optical chromophores. A novel series type substitution design was presented and evaluated. Calculations were performed for a number of structures and hyperpolarizability values were compared. The data obtained showed an increase in molecular first hyperpoloarizability in multifunctional chromophores based on this series type design as compared with linear molecules constructed from the same donor-bridge-acceptor components. This data was then used to direct the synthesis of novel nonlinear optical chromophores.