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

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 constructi...

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Main Authors: Daengngern R., Kerdpol K., Kungwan N., Hannongbua S., Barbatti M.
Format: Article
Language:English
Published: 2014
Online Access:http://www.scopus.com/inward/record.url?eid=2-s2.0-84879480060&partnerID=40&md5=bb39aad3e1467fe4b9fcab8b7d24285f
http://cmuir.cmu.ac.th/handle/6653943832/7077
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Institution: Chiang Mai University
Language: English
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spelling th-cmuir.6653943832-70772014-08-30T03:51:33Z 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. 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 85fs 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. © 2013 Elsevier B.V. 2014-08-30T03:51:33Z 2014-08-30T03:51:33Z 2013 Article in Press 10106030 10.1016/j.jphotochem.2013.05.012 JPPCE http://www.scopus.com/inward/record.url?eid=2-s2.0-84879480060&partnerID=40&md5=bb39aad3e1467fe4b9fcab8b7d24285f http://cmuir.cmu.ac.th/handle/6653943832/7077 English
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
language English
description 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 85fs 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. © 2013 Elsevier B.V.
format Article
author Daengngern R.
Kerdpol K.
Kungwan N.
Hannongbua S.
Barbatti M.
spellingShingle Daengngern R.
Kerdpol K.
Kungwan N.
Hannongbua S.
Barbatti M.
Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol
author_facet Daengngern R.
Kerdpol K.
Kungwan N.
Hannongbua S.
Barbatti M.
author_sort Daengngern R.
title Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol
title_short Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol
title_full Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol
title_fullStr Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol
title_full_unstemmed Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol
title_sort dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water-methanol and methanol
publishDate 2014
url http://www.scopus.com/inward/record.url?eid=2-s2.0-84879480060&partnerID=40&md5=bb39aad3e1467fe4b9fcab8b7d24285f
http://cmuir.cmu.ac.th/handle/6653943832/7077
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