Excited‐State Proton Transfer and Intramolecular Charge Transfer in 1,3‐Diketone Molecules |
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| Authors: | Dr Marika Savarese Dr Éric Brémond Prof Dr Carlo Adamo Prof Dr Nadia Rega Dr Ilaria Ciofini |
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| Institution: | 1. CompuNet, Istituto Italiano di Tecnologia, Genova, Italy;2. Institut de Recherche de Chimie Paris IRCP, CNRS—Chimie ParisTech, PSL Research University, Paris, France;3. Institut Universitaire de France, Paris, France;4. Dipartimento di Scienze Chimiche, Università di Napoli 'Federico II', Complesso Universitario di M.S.Angelo, Napoli, Italy;5. Italian Institute of Technology, IIT@CRIB Center for Advanced Biomaterials for Healthcare, Napoli, Italy |
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| Abstract: | The photophysical signature of the tautomeric species of the asymmetric (N,N‐dimethylanilino)‐1,3‐diketone molecule are investigated using approaches rooted in density functional theory (DFT) and time‐dependent DFT (TD‐DFT). In particular, since this molecule, in the excited state, can undergo proton transfer reactions coupled to intramolecular charge transfer events, the different radiative and nonradiative channels are investigated by making use of different density‐based indexes. The use of these tools, together with the analysis of both singlet and triplet potential energy surfaces, provide new insights into excited‐state reactivity allowing one to rationalize the experimental findings including different behavior of the molecule as a function of solvent polarity. |
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| Keywords: | density-based indexes density functional theory excited-state proton transfer time-dependent density functional theory twisted intramolecular charge transfer |
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