A time-dependent density functional theory study on the effect of electronic excited-state hydrogen bonding on luminescent MOFs
A time-dependent density functional theory study on the effect of electronic excited-state hydrogen bonding on luminescent MOFs
复制标题
电子激发态氢键对发光 MOF 影响的时间相关密度泛函理论研究
DOI：
10.1039/c2dt32575f
复制
发表时间：
2013-01-01
影响因子：
4
通讯作者：
Qiu, Jieshan
中科院分区：
文献类型：
--
作者：
Ji, Min;Hao, Ce;Qiu, Jieshan
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.
