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dc.contributor.authorNawee Kungwanen_US
dc.contributor.authorRathawat Daengngernen_US
dc.contributor.authorTammarat Piansawanen_US
dc.contributor.authorSupa Hannongbuaen_US
dc.contributor.authorMario Barbattien_US
dc.description.abstractThe dynamics of the ultrafast excited-state multiple intermolecular proton transfer (PT) reactions in gas-phase complexes of 1H-pyrrolo[3,2-h]quinoline with water and methanol (PQ(H2O)n and PQ(MeOH)n, where n=1,2)ismodeledusingquantum-chemicalsimulations. The minimum energy ground-state structures of the complexes are determined. Molecular dynamics simulations in the first excited state are employed to determine reaction mechanisms and the time evolution of the PT processes. Excited-state dynamics results for all complexes reveal synchronous excited-state multiple proton transfer via solvent-assisted mechanisms along an intermolecular hydrogen-bonded network. In particular, excited-state double proton transfer is the most effective, occurring with the highest probability in the PQ(MeOH) cluster. The PT character of the reactions is suggested by nonexistence of crossings between ππ* and πσ* states. © Springer-Verlag Berlin Heidelberg 2013.en_US
dc.titleTheoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanolen_US
article.title.sourcetitleTheoretical Chemistry Accountsen_US
article.volume132en_US Mai Universityen_US Universityen_US Planck Institut fur Kohlenforschungen_US
Appears in Collections:CMUL: Journal Articles

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