NB-Type Electronic Asymmetric Compounds as Potential Blue-Color TADF Emitters: Steric Hindrance, Substitution Effect, and Electronic Characteristics.

ABSTRACT: This article is devoted to the theoretical study of the effects of a connection pattern and stereo hindrance of different π-bridges, nitrogen-containing donors, and boron-containing acceptors on the electrooptic properties of NB-type electronic asymmetric compounds in conventional D-π-A frameworks by the density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. By introducing three different connection groups (-O-, -CH₂-, and -CMe₂-) and guided by structural rationality, we formed 30 NB-type molecules, which have been classified into four types: D-π-A, D-X1-π-A, D-π-X1-A, and D-X1-π-X2-A (Xn are connection groups). Then, the energy gaps (ΔE _ST) between the first singlet and triplet excited states were evaluated by TD-LC-ωPBE

SUBMITTER: Tu C 

PROVIDER: S-EPMC6641182 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature