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Theoretical research on excited-state intramolecular proton coupled charge transfer modulated by molecular structure

At the TD-B3LYP/TZVP/IEFPCM theory level, we have theoretically studied the excited-state intramolecular proton coupled charge transfer (ESIPCCT) process for both 4′-N,N-diethylamino-3-hydroxyflavone (3HFN) and 2-{[2-(2-hydroxyphenyl)benzo[d]oxazol-6-yl]methylene}malononitrile (diCN-HBO) molecules....

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Detalles Bibliográficos
Autores principales:	Yang, Dapeng, Yang, Guang, Jia, Min, Song, Xiaoyan, Zhang, Qiaoli, Zhang, Tianjie, Gao, Haiyan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9085251/ https://www.ncbi.nlm.nih.gov/pubmed/35547296 http://dx.doi.org/10.1039/c8ra05945d

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