Water-Mediated Excited State Proton Transfer of Pyranine–Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics

[Image: see text] In this work, we simulate the excited state proton transfer (ESPT) reaction involving the pyranine photoacid and an acetate molecule as proton acceptor, connected by a bridge water molecule. We employ ab initio molecular dynamics combined with an hybrid quantum/molecular mechanics...

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Detalles Bibliográficos
Autores principales: Chiariello, Maria Gabriella, Raucci, Umberto, Donati, Greta, Rega, Nadia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279639/
https://www.ncbi.nlm.nih.gov/pubmed/33900071
http://dx.doi.org/10.1021/acs.jpca.1c00692

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279639/
https://www.ncbi.nlm.nih.gov/pubmed/33900071
http://dx.doi.org/10.1021/acs.jpca.1c00692

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