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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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Detalles Bibliográficos
Autores principales:	de Carvalho, Fabricio, Coutinho Neto, Maurício D., Bartoloni, Fernando H., Homem-de-Mello, Paula
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6100175/ https://www.ncbi.nlm.nih.gov/pubmed/29883373 http://dx.doi.org/10.3390/molecules23051231

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