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

Internet

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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