English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The polycyclic p-quinodimethanes are proposed to be the novel candidates of the high-performance nonlinear optical (NLO) materials because of their large third order polarizabilities (γ). We investigate the switchable NLO responses of a series of polycyclic p-quinodimethanes with redox properties by employing the density functional theory (DFT). The polycyclic p-quinodimethanes are forecasted to exhibit obvious pure diradical characters because of their large y 0 index (the y 0 index is a value between 0 [closed-shell state] and 1 [pure biradical state]). The γ values of these polycyclic p-quinodimethanes and their corresponding one-electron and two-electron reduced/oxidized species are calculated by the (U)BHandHLYP method. The γ values of polycyclic p-quinodimethanes and their corresponding one-electron reduced species are all positive and significantly different. The large differences of the γ values are due to a change in the transition energy and are related to the different delocalization of the spin density, which demonstrates that the NLO switching is more effective on one-electron reduction reactions. Therefore, the study on these polycyclic p-quinodimethanes provides a guideline for a molecular design of highly efficient NLO switching.

Computational investigation on redox-switchable nonlinear optical properties of a series of polycyclic p-quinodimethane molecules