Theoretical study on the double proton transfer in a hetero-hydrogen-bonded dimer of 11-propyl-6H-indolo-[2,3-b]quinoline (6HIQ) and 7-azaindole (7AI)
Journal
Chemical Physics Letters
Journal Volume
485
Journal Issue
1-3
Pages
226-230
Date Issued
2010
Author(s)
Abstract
A theoretical study on the double proton transfer dynamics of the 11-propyl-6H-indolo-[2,3-b]quinoline (6HIQ)/7-azaindole (7AI) hydrogen-bonded hetero-dimer in both the ground and electronically lowest lying excited state was presented. In the ground state, the double proton transfer was concluded to undergo a concerted-asynchronous pathway. In the electronically excited state, both CIS and TD-M06-2X theory predicted that the reaction favored a stepwise process; however it could not be unambiguously determined which proton triggered the reaction. Higher-level theory (EOM-CCSD) suggested a highly asynchronous pathway without intermediates and the proton from the 6HIQ triggered the double proton transfer reaction. © 2009 Elsevier B.V. All rights reserved.
Type
journal article