Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2013-03-14

Journal: DALTON TRANSACTIONS

Included Journals: Scopus、PubMed、EI、SCIE

Volume: 42

Issue: 10

Page Number: 3464-3470

ISSN: 1477-9226

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 center dot center dot center dot 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.