Substitution by tert-butyl groups facilitates excited state proton transfer in hydroxylated triphenylimidazole frameworks more than it does for oxazole and thiazole analogs
Abstract:Excited state intramolecular proton transfer (ESIPT) processes typically occur when photoexcited molecules relax via a tautomeric proton transfer event in the excited state, and it is known to depend on the properties of donor and acceptor groups. In this work, we employed ground state and Time Dependent Density Functional Theory aiming at studying the ESIPT viability on triphenyl-substituted heterocyclic (imidazole, oxazole, and thiazole) tert-butyl derivatives. For all compounds, the formation of a keto taut… Show more
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