Excited-state multiple proton transfer (ESMPT) in the cluster of 7-azaindole with three water molecules ((7AI)-(H2O)3) is investigated by the second-order approximate coupled-cluster (CC2  ) and time-dependent density functional theory (TDDFT  ) methods.  Based on the potential energy surfaces for 7AI-(H2O)3 in the first excited state, it is shown that the triple proton transfer after reorganization of water molecules is more favorable than the quadruple proton transfer without reorganization.  All proton-transfer processes are shown to follow the concerted mechanism. The excited-state proton transfer process in 7-azaindole-(H2O)2 is also examined for comparison. The calculation results show good consistency with the experimental observations about the remarkable energy dependence of the excited-state lifetime [1-2].References  [1] K. Sakota, C. Jouvet, C. Dedonder, M. Fujii, H. Sekiya. J. Phys. Chem. A. 2010 , 114, 11161.[2] G. A. P, I. Alata, C. Dedonder, C. Jouvet, K. Sakota, H. Sekiya. Phys. Chem. Chem. Phys. 2011 , 13, 6325.

Theoretical study on photo-induced isomerization and proton transfer in 7-azaindole-((H<sub>2</sub>O)<sub>3 </sub>cluster

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Theoretical study on photo-induced isomerization and proton transfer in 7-azaindole-((H2O)3 cluster

Theoretical study on photo-induced isomerization and proton transfer in 7-azaindole-((H₂O)₃cluster