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Exploring the excited state behavior for 2-(phenyl)imidazo[4,5-c]pyridine in methanol solvent

In this present work, we theoretically investigate the excited state mechanism for the 2-(phenyl)imidazo[4,5-c]pyridine (PIP-C) molecule combined with methanol (MeOH) solvent molecules. Three MeOH molecules should be connected with PIP-C forming stable PIP-C-MeOH complex in the S(0) state. Upon the...

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Detalles Bibliográficos
Autores principales: Yang, Dapeng, Jia, Min, Wu, Jingyuan, Song, Xiaoyan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5601927/
https://www.ncbi.nlm.nih.gov/pubmed/28916799
http://dx.doi.org/10.1038/s41598-017-12146-4
Descripción
Sumario:In this present work, we theoretically investigate the excited state mechanism for the 2-(phenyl)imidazo[4,5-c]pyridine (PIP-C) molecule combined with methanol (MeOH) solvent molecules. Three MeOH molecules should be connected with PIP-C forming stable PIP-C-MeOH complex in the S(0) state. Upon the photo-excitation, the hydrogen bonded wires are strengthened in the S(1) state. Particularly the deprotonation process of PIP-C facilitates the excited state intermolecular proton transfer (ESIPT) process. In our work, we do verify that the ESIPT reaction should occur due to the low potential energy barrier 8.785 kcal/mol in the S(1) state. While the intersection of potential energy curves of S(0) and S(1) states result in the nonradiation transition from S(1) to S(0) state, which successfully explain why the emission peak of the proton-transfer PIP-C-MeOH-PT form could not be reported in previous experiment. As a whole, this work not only put forward a new excited state mechanism for PIP-C system, but also compensates for the defects about mechanism in previous experiment.