Ontology highlight
ABSTRACT:
SUBMITTER: Crespo-Otero R
PROVIDER: S-EPMC5947511 | biostudies-literature | 2015 Oct
REPOSITORIES: biostudies-literature
Chemical science 20150708 10
The nature of the excited-state double proton transfer in 7-azaindole (7AI) dimer-whether it is stepwise or concerted-has been under a fierce debate for two decades. Based on high-level computational simulations of static and dynamic properties, we show that much of the earlier discussions was induced by inappropriate theoretical modelling, which led to biased conclusions towards one or other mechanism. A proper topographical description of the excited-state potential energy surface of 7AI dimer ...[more]