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  Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol

Kungwan, N., Daengngern, R., Piansawan, T., Hannongbua, S., & Barbatti, M. (2013). Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol. Theoretical Chemistry Accounts, 132: UNSP 1397. doi:10.1007/s00214-013-1397-x.

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 Urheber:
Kungwan, Nawee1, Autor
Daengngern, Rathawat1, Autor
Piansawan, Tammarat 1, Autor
Hannongbua, Supa 2, Autor
Barbatti, Mario3, Autor           
Affiliations:
1Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand, ou_persistent22              
2Department of Chemistry, Faculty of Science, Kasetsart University, Bangkhen Campus, Bangkok 10903, Thailand, ou_persistent22              
3Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445594              

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Schlagwörter: ADC(2) dynamics simulation; Excited state proton transfer (ESPT); Excited-state tautomerization; Solvent-assisted proton transfer; 1H-Pyrrolo[3,2-h]quinoline
 Zusammenfassung: The 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) is modeled using quantum-chemical simulations. 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.

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Sprache(n): eng - English
 Datum: 2013-03-292013-09-102013-09-21
 Publikationsstatus: Online veröffentlicht
 Seiten: 10
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1007/s00214-013-1397-x
 Art des Abschluß: -

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Titel: Theoretical Chemistry Accounts
  Andere : Theor. Chem. Acc.
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Heidelberg : Springer-Verlag
Seiten: 10 Band / Heft: 132 Artikelnummer: UNSP 1397 Start- / Endseite: - Identifikator: ISSN: 1432-881X
CoNE: https://pure.mpg.de/cone/journals/resource/954925623262