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  Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water–methanol and methanol

Daengngern, R., Kerdpol, K., Kungwan, N., Hannongbua, S., & Barbatti, M. (2013). Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water–methanol and methanol. Journal of Photochemistry and Photobiology A: Chemistry, 266, 28-36. doi:10.1016/j.jphotochem.2013.05.012.

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 Urheber:
Daengngern, Rathwat1, Autor
Kerdpol, Khanittha1, Autor
Kungwan, Nawee1, Autor
Hannongbua, Supa2, Autor
Barbatti, M.3, 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 10930, Thailand, ou_persistent22              
3Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445594              

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Schlagwörter: Dynamics simulation; Excited-state proton transfer; Excited-state tautomerization; Water–methanol mixture; 7-Azaindole; ADC(2)
 Zusammenfassung: Excited-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 dynamics simulations in the first excited state computed with the second order algebraic-diagrammatic construction (ADC (2)) method. The results show that photoexcitation may trigger ultrafast an asynchronous concerted 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. The average time for completing the ESTPT varies between 58 and 85 fs depending on the complex. The proton transfer (rather than hydrogen transfer) nature of the reaction was suggested by the nonexistence of crossings between the ππ* and πσ* states.

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Sprache(n): eng - English
 Datum: 2013-03-262013-02-142013-05-242013-06-06
 Publikationsstatus: Online veröffentlicht
 Seiten: 10
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1016/j.jphotochem.2013.05.012
 Art des Abschluß: -

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Titel: Journal of Photochemistry and Photobiology A: Chemistry
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Lausanne, Switzerland : Elsevier
Seiten: 10 Band / Heft: 266 Artikelnummer: - Start- / Endseite: 28 - 36 Identifikator: ISSN: 1010-6030
CoNE: https://pure.mpg.de/cone/journals/resource/954925584245