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发布时间：2019-03-09

论文类型：期刊论文

发表时间：2013-03-14

发表刊物：DALTON TRANSACTIONS

收录刊物：Scopus、PubMed、EI、SCIE

卷号：42

期号：10

页面范围：3464-3470

ISSN号：1477-9226

摘要：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.