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• W1995993417 abstract "The knowledge of conical intersection seams is important to predict and explain the outcome of ultrafast reactions in photochemistry and photobiology. They define the energetic low-lying reachable regions that allow for the ultrafast non-radiative transitions. In complex molecules it is not straightforward to locate them. We present a systematic approach to predict conical intersection seams in multifunctionalized polyenes and their sensitivity to substituent effects. Included are seams that facilitate the photoreaction of interest as well as seams that open competing loss channels. The method is based on the extended two-electron two-orbital method [A. Nenov and R. de Vivie-Riedle, J. Chem. Phys. 135, 034304 (2011)]10.1063/1.3608924. It allows to extract the low-lying regions for non-radiative transitions, which are then divided into small linear segments. Rules of thumb are introduced to find the support points for these segments, which are then used in a linear interpolation scheme for a first estimation of the intersection seams. Quantum chemical optimization of the linear interpolated structures yields the final energetic position. We demonstrate our method for the example of the electrocyclic isomerization of trifluoromethyl-pyrrolylfulgide." @default.
• W1995993417 created "2016-06-24" @default.
• W1995993417 creator A5023751593 @default.
• W1995993417 creator A5043805017 @default.
• W1995993417 date "2012-08-15" @default.
• W1995993417 modified "2023-10-16" @default.
• W1995993417 title "Conical intersection seams in polyenes derived from their chemical composition" @default.
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• W1995993417 doi "https://doi.org/10.1063/1.4745183" @default.
• W1995993417 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22920097" @default.
• W1995993417 hasPublicationYear "2012" @default.
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