title: A time-dependent density functional theory study on the effect of electronic excited-state hydrogen bonding on luminescent MOFs.
abstract: We have investigated a new silver-based luminescent metal-organic framework (MOF) using density functional theory and time-dependent density functional theory methods. We theoretically demonstrated that the H...O hydrogen bond is strengthened and the Ag-O coordination bond is shortened significantly due to strengthening of the hydrogen bond in the S(1) state. When the hydrogen bond is formed, the mechanism of luminescence changes from a ligand-to-metal charge transfer (LMCT) coupled with intraligand charge transfer (LLCT) to LMCT, and the luminescence is found to be enhanced.
authors.affiliation: State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China.
authors.forename: Min
authors.initials: M
authors.lastname: Ji
authors.forename: Ce
authors.initials: C
authors.lastname: Hao
authors.forename: Dandan
authors.initials: D
authors.lastname: Wang
authors.forename: Hongjiang
authors.initials: H
authors.lastname: Li
authors.forename: Jieshan
authors.initials: J
authors.lastname: Qiu