title: Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer.
abstract: Excited-state double proton transfer (ESDPT) in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer is theoretically investigated by the long-range corrected time-dependent density functional theory method and the complete-active-space second-order perturbation theory method. The calculated potential energy profiles exhibit a lower barrier for the concerted mechanism in the locally excited state than for the stepwise mechanism through the charge-transfer state. This result suggests that the ESDPT in the isolated heterodimer is likely to follow the former mechanism, as has been exhibited for the ESDPT in the homodimer of 7-azaindole.
authors.affiliation: Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan.
authors.forename: Xue-Fang
authors.initials: XF
authors.lastname: Yu
authors.forename: Shohei
authors.initials: S
authors.lastname: Yamazaki
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Taketsugu
mesh_terms: D007211:Indoles / Q000737:chemistry*; D008958:Models, Molecular; D011522:Protons; D011789:Quantum Theory
chemical_list: C023422:7-azaindole dimer; D007211:Indoles; D011522:Protons