Theoretical study on the electronic structure and second-order nonlinear optical properties of benzannulated or selenophene-annulated expanded helicenes.

ABSTRACT: Currently, discovering new materials with superior second-order nonlinear optical (NLO) performance has become a very hot research topic in the fields of chemistry and materials science. Now, density functional theory (DFT) has become a powerful tool to predict the performance of novel materials. In this paper, based on benzannulated and selenophene-annulated expanded helicenes, twenty-six helicenes are designed by introduction donor/acceptor moieties and their combinations at different substituent positions. The geometrical/electronic structures, electronic transition, and second-order NLO properties of these helicenes are full investigated by DFT/TDDFT theory. The investigations show that these helicenes have large first hyperpolarizability values (β _HRS). For instance,

SUBMITTER: Gong LJ 

PROVIDER: S-EPMC9064566 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature