Details

Autor(en) / Beteiligte

• Qiu, Yong-Qing
• Wang, Wen-Yong
• Ma, Na-Na
• Wang, Cun-Huan
• Zhang, Meng-Ying
• Zou, Hai-Yan
• Liu, Peng-Jun

Titel

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

Ist Teil von

• Journal of molecular modeling, 2013-12, Vol.19 (12), p.5479-5487

Ort / Verlag

Berlin/Heidelberg: Springer Berlin Heidelberg

Erscheinungsjahr

2013

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. Figure The NLO switching is more effective on one-electron reduction reaction