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.
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