Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase

• Main Authors: Kungwan N., Kerdpol K., Daengngern R., Hannongbua S., Barbatti M.
• Format: Article
• Language: English
• Published: 2014
• Online Access: http://www.scopus.com/inward/record.url?eid=2-s2.0-84896414947&partnerID=40&md5=ff3ef34d98760ed2d9d223ac1ed30cb9; http://cmuir.cmu.ac.th/handle/6653943832/4781
• Institution: Chiang Mai University

Dynamics of the multiple excited-state proton transfer (ESPT) in clusters of 7-azaindole with up to five water molecules was investigated with quantum chemical methods. The ultrafast excited-state dynamics triggered by photoexcitation was simulated with the algebraic diagrammatic construction to the...