Substituent Effects on Interior Locations of Large Dyes: Changes in First Hyperpolarizability As Predicted by DFT

摘要

Quantum chemistry computations using Density Functional Theory (DFT) on organic asymmetric chromophores (hereafter called dyes) containing 33 to 53 atoms recommend certain internal locations for placing electron-donating and electron-withdrawing substituents to increase the first hyperpolarizability (β). Computations were performed on mono-substituted dyes for two π-scaffolds containing three thiophenylene groups, and for oneπ^-scaffold containing a trans-tetraene. Dipole moments and λ_(max) were also calculated for each dye. Trade-off scenarios for improving the optical loss are recommended. DFT results are compared to predictions from Dewar's rules.