@Article{CiCC-5-27,
author = {},
title = {Straightforward Stepwise Excited State Dual Proton Transfer Mechanism for 9-10-HBQ System},
journal = {Communications in Computational Chemistry},
year = {2017},
volume = {5},
number = {2},
pages = {27--36},
abstract = {<p style="text-align: justify;">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.</p>},
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}
}