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Internal Oriented Electric Fields as a Strategy for Selectively Modifying Photochemical Reactivity

Hill, Nicholas; Coote, Michelle

Description

Time-dependent density functional theory calculations have been performed on acetophenone derivatives to explore the possibility of using charged functional groups as internal electric fields, the orientation of which can be altered to change photochemical behavior at will. Results demonstrate that nonconjugated charged groups can significantly alter, by up to −1.44 eV, the stabilities of excited states. Specifically, a nonconjugated negatively charged group in the para position will...[Show more]

CollectionsANU Research Publications
Date published: 2018
Type: Journal article
URI: http://hdl.handle.net/1885/164091
Source: Journal of the American Chemical Society
DOI: 10.1021/jacs.8b12009

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