Theoretical study TPA properties of a series of two-dimensional charge-transfer derivatives Original Research Article

A new series of two-dimensional charge-transfer chromophores were designed and two of them were synthesized. Both theoretical and experimental results show there is no linear absorption in 620–1200 nm, so two-photon properties can be expected in this range. Two-photon absorption (TPA) cross-sections were theoretical studied by using quantum-chemical INDO/CI method combined with sum-over-states expression. The results suggest those compounds possess large TPA cross-sections as well as appropriate corresponding wavelengths, implying that they are good candidates for two-photon applications.