The nonlinear optical properties and noncovalent interactions of supramolecular Donor-acceptor-donor assemblies between molecular tweezers and fullerenes

The supramolecular donor-acceptor-donor (D-A-D) system were formed between the tweezer and C-60 with strong intermolecular charge transfer interactions, which enhance the two-photon absorption (TPA) cross-section. Here, we would use density functional theory method to investigate three effects of molecular structures on the intermolecular interactions and the second order NLO properties of supramolecular complexes, including: (1) the effects of N atom substitution in tweezer (2) the effects of four extra benzene rings in tweezer (3) the effect of fullerene size. It was found that the substitution of N atoms and the addition of the four extra benzene rings to tweezer weakened the intermolecule interactions between fullerene and tweezer, suggesting that they did not enhance the electron-giving capacities of tweezers. While the fullerenes of larger size can form the stronger intermolecule interaction with tweezers.

Automated summary

This study investigates the effects of molecular structures on the intermolecular interactions and nonlinear optical properties of supramolecular complexes using density functional theory. The results show that N atom substitution and the addition of extra benzene rings weaken the interactions, while larger fullerenes enhance the interactions.