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- W2960822497 abstract "Donor–acceptor systems based on fulvene as the electron-accepting moiety are typified by exotic, strongly polar electronic structures. In this contribution, ab initio calculations have been performed to explore the ground- and excited-state properties of an archetypal compound of this class, which incorporates the exocyclic carbon atom of fulvene into a tetramethylimidazoline-like five-membered ring. In the electronic ground state, the compound under study has a pronounced zwitterionic character and is best described as consisting of a negatively charged cyclopentadienyl ring linked covalently to a positively charged tetramethylimidazolium ring. Both of these rings can be considered as aromatic. The excess negative charge localized on the cyclopentadienyl ring is highly labile in the photochemical sense: the low-lying valence excited states exhibit varying degrees of reverse charge transfer, whereby electron density is transferred from the cyclopentadienyl ring back onto the tetramethylimidazolium ring. The topographies of the excited-state potential energy surfaces favor rapid and efficient internal conversion at an extended, fulvene-like S1/S0 conical intersection seam. As a consequence, the excited-state lifetime of this compound is predicted to be on the order of 100 fs." @default.
- W2960822497 created "2019-07-23" @default.
- W2960822497 creator A5044715995 @default.
- W2960822497 creator A5071658976 @default.
- W2960822497 date "2019-07-11" @default.
- W2960822497 modified "2023-10-18" @default.
- W2960822497 title "Theoretical Study of Ground- and Excited-State Charge Transfer in Fulvene-Based Donor–Acceptor Systems" @default.
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- W2960822497 doi "https://doi.org/10.1021/acs.jpca.9b02962" @default.
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