title: Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theory.
abstract: Electron transfer (ET) states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide are responsible for its photophysics. Investigation of an ET state based on constrained density functional theory (CDFT) revealed that nonradiative decay from the ET excited state is mediated by the interaction of the iodine atom with the 1,8-naphthalimide or the imidazolium group.
authors.affiliation: Laboratory for Computational Molecular Design, Computational Biology Research Core, RIKEN Quantitative Biology Center (QBiC), QBiC Building B, 6-2-4 Furuedai, Suita, Osaka 565-0874, Japan. totsuka@riken.jp.
authors.forename: Takao
authors.initials: T
authors.lastname: Otsuka
authors.forename: Masato
authors.initials: M
authors.lastname: Sumita
authors.forename: Hironori
authors.initials: H
authors.lastname: Izawa
authors.forename: Kenji
authors.initials: K
authors.lastname: Morihashi