|
个人信息Personal Information
教授
博士生导师
硕士生导师
性别：男
毕业院校：南开大学
学位：博士
所在单位：化工学院
电子邮箱：haoce@dlut.edu.cn
A time-dependent density functional theory study on the effect of electronic excited-state hydrogen bonding on luminescent MOFs
点击次数：
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：SCIE、EI、PubMed、Scopus
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.