Excited‐State Intramolecular Proton Transfer: Photoswitching in Salicylidene Methylamine Derivatives |
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| Authors: | Joanna Jankowska Dr Micha? F Rode Prof Joanna Sadlej Prof Andrzej L Sobolewski |
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| Institution: | 1. College of Interfaculty Individual Studies in Mathematics and Natural Sciences, University of Warsaw, ?wirki i Wigury 93, 02‐089 Warsaw (Poland);2. Faculty of Chemistry, University of Warsaw, Pasteura 1, 02‐093 Warsaw (Poland), Fax: (+48)?22 822 59 96;3. Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, 02‐668 Warsaw (Poland), Fax: (+48)?22 843 09 26 |
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| Abstract: | The effect of chemical substitutions on the photophysical properties of the salicylidene methylamine molecule (SMA) (J. Jankowska, M. F. Rode, J. Sadlej, A. L. Sobolewski, ChemPhysChem, 2012 , 13, 4287–4294) is studied with the aid of ab initio electronic structure methods. It is shown that combining π‐electron‐donating and π‐electron‐withdrawing substituents results in an electron‐density push‐and‐pull effect on the energetic landscape of the ground and the lowest excited ππ* and nπ* singlet states of the system. The presented search for the most appropriate SMA derivatives with respect to their photoswitching functionality offers an efficient prescreening tool for finding chemical structures before real synthetic realization. |
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| Keywords: | ab initio calculations conical intersection molecular photoswitch proton transfer schiff bases |
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