【作者】 宋雪旦； 王新平； 郝策； 邱介山；

【Author】 Xuedan Song;Xinping Wang;Ce Hao;Jieshan Qiu;College of Chemistry,Faculty of Chemical,Environmental and Biological Science and Technology,Dalian University of Technology,west Campus;State Key Laboratory of Fine Chemicals,Dalian University of Technology,west Campus;

【机构】 化学学院,化工与环境生命学部,大连理工大学； 精细化工国家重点实验室,大连理工大学；

【摘要】 烈性炸药的探测是一项重要的研究课题,基于金属有机骨架材料(MOFs)的荧光探针近年来受到研究者的广泛关注[1-3]。本文采用密度泛函理论(DFT)和含时密度泛函理论(TDDFT)研究了金属有机骨架材料[Zn(sfdb)(bpy)(H2O)]n的发光机理及其与硝基苯分子之间的氢键相互作用,运用TDDFT方法探究氢键在激发态下的行为,结果表明分子间氢键在激发态下增强,促进分子间电荷转移,导致荧光淬灭。这项研究工作表明分子间氢键对于荧光过程具有重要影响,这为设计合成探测炸药分子的MOFs荧光探针提供了新的思路。更多还原

【Abstract】 Luminescent metal-organic frameworks(LMOFs)-based sensors for explosives detection are gaining increasing attentions. Excited-state hydrogen bonding is closely related to luminescent phenomenon. In this paper, we conducted a theoretical study of the hydrogen bonding between the LMOF [Zn(sfdb)(bpy)(H2O)]n and nitrobenzene with DFT and TDDFT methods. We demonstrated the hydrogen bonding is strengthened in the excited-state, which facilitates the intermolecular charge transfer and leads to fluorescence quenching. This work indicates the excited-state hydrogen bonding plays a significant role in the fluorescence process, provides a potential approach to design efficient LMOFs-based sensors for nitroaromatic explosives detection.更多还原