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dc.contributor.authorRathawat Daengngernen_US
dc.contributor.authorKhanittha Kerdpolen_US
dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorSupa Hannongbuaen_US
dc.contributor.authorMario Barbattien_US
dc.description.abstractExcited-state triple proton transfer (ESTPT) reactions in 7-azaindole (7AI) complexed with two water,with one water and one methanol, and with two methanol molecules were investigated by dynamicssimulations in the first excited state computed with the second order algebraic-diagrammatic construc-tion (ADC (2)) method. The results show that photoexcitation may trigger ultrafast an asynchronousconcerted proton transfer via two solvent molecules along an intermolecular hydrogen-bonded network.The probability of occurrence of ESTPT ranges from 32% for 7AI(H2O-MeOH) to 64% for 7AI(MeOH)2. Theaverage time for completing the ESTPT varies between 58 and 85 fs depending on the complex. The pro-ton transfer (rather than hydrogen transfer) nature of the reaction was suggested by the nonexistence ofcrossings between the ππ* and πσ* states. © 2013 Elsevier B.V.en_US
dc.subjectChemical Engineeringen_US
dc.subjectPhysics and Astronomyen_US
dc.titleDynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanolen_US
article.title.sourcetitleJournal of Photochemistry and Photobiology A: Chemistryen_US
article.volume266en_US Mai Universityen_US Universityen_US Planck Institut fur Kohlenforschungen_US
Appears in Collections:CMUL: Journal Articles

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