Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds.

ABSTRACT: Chiral organic compounds are excellent second-order nonlinear optical (NLO) materials due to their inherent non-symmetric electronic structures combined with the advantages of organic compounds. At present, density functional theory (DFT) has become a powerful tool for predicting the properties of novel materials. In this paper, based on chiral lemniscular [16]cycloparaphenylene, three novel compounds are designed by introduction of donor/acceptor units and their combinations. The geometrical/electronic structure, electronic absorption, and the second-order NLO properties of these compounds have been systematically investigated by DFT/TDDFT theory. The simulated UV-Vis/CD spectra of compound 1 are in good agreement with the experimental ones, enabling us to assign their electronic transiti

SUBMITTER: Gong LJ 

PROVIDER: S-EPMC9051605 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature