期刊
DALTON TRANSACTIONS
卷 42, 期 10, 页码 3464-3470出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2dt32575f
关键词
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资金
- National Natural Science Foundation of China [21036006, 21137001, 21076031]
- Fundamental Research Funds for the Central Universities [DUT12ZD219]
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.
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