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- W3038987204 abstract "In this contribution, we present a computational protocol to predict anti-Kasha photoluminescence. The herein developed protocol is based on state-of-the-art quantum chemical calculations and excited-state decay rate theories (i.e., thermal vibration correlation function formalism), along with appropriate kinetic models which include all relevant electronic states. This protocol is validated for a series of azulene derivatives. For this series, we have computed absorption and emission spectra for both their first and second excited states, their radiative and nonradiative rates, as well as fluorescence yields from the two different excited states. All the studied azulene derivatives are predicted to exclusively display anomalous anti-Kasha S2 emission. A quantitative agreement for the herein computed excited-state spectra, lifetimes, and fluorescence quantum yields is obtained with respect to the experimental values. Given the increasing interest in anti-Kasha emitters, we foresee that the herein developed computational protocol can be used to prescreen dyes with the desired aforementioned anomalous photoluminescence properties." @default.
- W3038987204 created "2020-07-10" @default.
- W3038987204 creator A5019307840 @default.
- W3038987204 creator A5079503590 @default.
- W3038987204 date "2020-06-29" @default.
- W3038987204 modified "2023-09-29" @default.
- W3038987204 title "Computational Protocol To Predict Anti-Kasha Emissions: The Case of Azulene Derivatives" @default.
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- W3038987204 doi "https://doi.org/10.1021/acs.jpca.0c05205" @default.
- W3038987204 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32598143" @default.
- W3038987204 hasPublicationYear "2020" @default.
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