Commun. Comput. Chem., 5 (2017), pp. 27-36.
Published online: 2017-05
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A new molecule 9,10-dihydroxybenzo[h] quinoline (i.e. 9-10-HBQ) is focused in the present work about its excited state proton transfer (ESPT) mechanism. Though comparing potential energy barriers, it is found that the ultrafast ESPT process could occur in the $S_1$ state without potential energy barrier along with hydrogen bond $O_3$-$H_4···N_5$ forming 9-10-HBQ-PT1 structure, subsequently, the second proton transfers via another intramolecular hydrogen bonded wire $O_1$-$H_2···N_3$ with a low potential energy barrier (about 7.69 kcal/mol) in the $S_1$ state forming 9-10-HBQ-PT2 configuration. After completing excited state dynamical process, the $S_1$-state could turn back to $S_0$ state with occurring reversed ground state proton transfer forming initial 9-10-HBQ structure.
}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2017.v5.n2.1}, url = {http://global-sci.org/intro/article_detail/cicc/9998.html} }A new molecule 9,10-dihydroxybenzo[h] quinoline (i.e. 9-10-HBQ) is focused in the present work about its excited state proton transfer (ESPT) mechanism. Though comparing potential energy barriers, it is found that the ultrafast ESPT process could occur in the $S_1$ state without potential energy barrier along with hydrogen bond $O_3$-$H_4···N_5$ forming 9-10-HBQ-PT1 structure, subsequently, the second proton transfers via another intramolecular hydrogen bonded wire $O_1$-$H_2···N_3$ with a low potential energy barrier (about 7.69 kcal/mol) in the $S_1$ state forming 9-10-HBQ-PT2 configuration. After completing excited state dynamical process, the $S_1$-state could turn back to $S_0$ state with occurring reversed ground state proton transfer forming initial 9-10-HBQ structure.