Ab initio study on the photoisomerization from trans-4-dimethylamino, 4′-cyanostilbene

Add time:09/06/2019    Source:sciencedirect.com

Ab initio complete active space self-consistent field calculations and the second-order Möller–Plesset calculations have been performed to examine the photoisomerization from trans-4-dimethylamino, 4′-cyanostilbene (DCS). Firstly, the conical intersection (CIX), where the radiationless relaxation from S1 into S0 takes place, was located. The S1/S0-CIX of DCS is a crossing region between zwitterionic and covalent diradical states, which is also found in stilbene and styrene. Then the potential energy surfaces with respect to the central enthylenic torsional coordinate were calculated to discuss the photoisomerization from trans-DCS to the S1/S0-CIX.

We also recommend Trading Suppliers and Manufacturers of 4-CYANOSTILBENE (cas 13041-79-7). Pls Click Website Link as below: cas 13041-79-7 suppliers

Prev:Simple sensitizers of low band gap based on 4-nitro-α-cyanostilbene prepared from a one-step reaction for efficient dye-sensitized solar cells
Next:Pressure dependence of bicimer formation in 4-dimethylamino-4'-cyanostilbene and model compounds)