New insights into the nitroaromatics-detection mechanism of the luminescent metal-organic framework sensor
文献类型：期刊论文
| 作者 | Liu, Lei1,2; Chen, Xiaofang2; Qiu, Jieshan1; Hao, Ce1 |
| 刊名 | dalton transactions
 |
| 出版日期 | 2015 |
| 卷号 | 44期号:6页码:2897-2906 |
| 英文摘要 | luminescent metal-organic frameworks (lmofs) have emerged as a group of new and very promising optic sensors in the detection of explosives. however, fundamental understanding of the sensing mechanisms on these materials is still immature and detailed investigations are needed. in this contribution, density functional theory (dft) and time-dependent density functional theory (td-dft) are applied to reveal the underlying principles for the sensing mechanism by comprehensively studying the analyte-sensor interactions. three molecules namely nitrobenzene, benzene and acetone are chosen as analytes while a newly reported explosives-detecting lmof [zn-2(l)(bipy)(h2o)(2)]center dot(h2o)(3)(dmf)(2) is chosen as the sensor. roles of two fundamental weak interactions namely hydrogen bonding interaction and pi-pi stacking interaction are clarified for the first time. by studying both the periodic crystal models and cluster models we obtained an in-depth understanding of the detecting mechanism from the view of electronic coupling. we find that intermolecular electron transfer is the inducement for the luminescence quenching detection of explosives. a brand new pathway for this electron transfer process is proposed for the first time. most significantly, we discover that the hydrogen bond shows multi-functions during the detecting processes which, on the one hand, serves as the electron transfer bridge, and on the other hand, reinforces the pi-pi stacking. this cooperative effect of the two weak forces inside mofs is investigated for the first time, which not only provides valuable insights into the understanding of the analyte-sensor interactions inside the sensors but also offers useful guidance in the design of mof sensors to achieve high sensitivity. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, inorganic & nuclear |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | generalized gradient approximation ; density-functional theory ; chemical sensors ; explosives ; molecules ; vapor ; state ; mof ; selectivity ; adsorption |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000349009800041 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146018]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Lei,Chen, Xiaofang,Qiu, Jieshan,et al. New insights into the nitroaromatics-detection mechanism of the luminescent metal-organic framework sensor[J]. dalton transactions,2015,44(6):2897-2906. |
| APA | Liu, Lei,Chen, Xiaofang,Qiu, Jieshan,&Hao, Ce.(2015).New insights into the nitroaromatics-detection mechanism of the luminescent metal-organic framework sensor.dalton transactions,44(6),2897-2906. |
| MLA | Liu, Lei,et al."New insights into the nitroaromatics-detection mechanism of the luminescent metal-organic framework sensor".dalton transactions 44.6(2015):2897-2906. |
入库方式： OAI收割
来源：大连化学物理研究所
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