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

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

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(H 2 O) n and PQ(MeOH) n , where n=1,2)ismodeledusingquantum-chemicalsimulations. The minimum energy ground-state struct...

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Main Authors: Nawee Kungwan, Rathawat Daengngern, Tammarat Piansawan, Supa Hannongbua, Mario Barbatti
Format: Journal
Published: 2018
Online Access:https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84891383599&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/47446
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-474462018-04-25T08:40:08Z Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol Nawee Kungwan Rathawat Daengngern Tammarat Piansawan Supa Hannongbua Mario Barbatti 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(H 2 O) 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. 2018-04-25T08:40:08Z 2018-04-25T08:40:08Z 2013-12-01 Journal 1432881X 2-s2.0-84891383599 10.1007/s00214-013-1397-x https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84891383599&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/47446
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
description 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(H 2 O) 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.
format Journal
author Nawee Kungwan
Rathawat Daengngern
Tammarat Piansawan
Supa Hannongbua
Mario Barbatti
spellingShingle Nawee Kungwan
Rathawat Daengngern
Tammarat Piansawan
Supa Hannongbua
Mario Barbatti
Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
author_facet Nawee Kungwan
Rathawat Daengngern
Tammarat Piansawan
Supa Hannongbua
Mario Barbatti
author_sort Nawee Kungwan
title Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
title_short Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
title_full Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
title_fullStr Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
title_full_unstemmed Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol
title_sort theoretical study on excited-state intermolecular proton transfer reactions of 1h-pyrrolo[3,2-h]quinoline with water and methanol
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84891383599&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/47446
_version_ 1681423062444015616

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