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Indexed by:期刊论文

Date of Publication:2013-03-14

Journal:DALTON TRANSACTIONS

Included Journals:SCIE、EI、PubMed、Scopus

Volume:42

Issue:10

Page Number:3464-3470

ISSN No.: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.