Density Functional Theory Applied to Excited State Intramolecular Proton Transfer in Imidazole-, Oxazole-, and Thiazole-Based Systems

Excited state intramolecular proton transfer (ESIPT) is a photoinduced process strongly associated to hydrogen bonding within a molecular framework. In this manuscript, we computed potential energy data using Time Dependent Density Functional Theory (TDDFT) for triphenyl-substituted heterocycles, wh...

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Pubblicato in:Molecules
Autori principali: de Carvalho, Fabricio, Coutinho Neto, Maurício D., Bartoloni, Fernando H., Homem-de-Mello, Paula
Natura: Artigo
Lingua:Inglês
Pubblicazione: MDPI 2018
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Article
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC6100175/
https://ncbi.nlm.nih.gov/pubmed/29883373
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules23051231
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