Zhao Zhengyan, Song Xuedan, Liu Lei, Li Guanglan, Shah Shaheen, Hao Ce
State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian, 116024, China.
College of Chemical and Materials Engineering, Anhui Science and Technology University, Fengyang, 233100, China.
J Mol Graph Model. 2018 Mar;80:132-137. doi: 10.1016/j.jmgm.2017.12.024. Epub 2018 Jan 5.
This article presents a recognition mechanism for nitro-explosives by the luminescent metal-organic framework 1 (LMOF-1) with the aid of density functional theory (DFT) and time-dependent density functional theory (TDDFT). The behavior of hydrogen bonding between the LMOF-1 and nitro-explosives in the S state is closely associated with the fluorescence properties of the LMOF-1. In our research, we calculated the geometric configuration, H NMR and IR spectra of the Complex 2 formed by LMOF-1 and nitrobenzene in the S and S states. The results showed that the hydrogen bond in the S state was increased, which was unfavorable for the luminescence of LMOF-1. Furthermore, the fluorescence rate of LMOF-1 decreased after encapsulating nitrobenzene into it. These calculated results collectively suggest that LMOF-1 is a potential fluorescence sensor for the detection of nitro-explosives. This research was aiming to provide a better understanding of the recognition mechanism by LMOFs for nitro-explosives.
本文借助密度泛函理论（DFT）和含时密度泛函理论（TDDFT），提出了一种利用发光金属有机框架1（LMOF-1）识别硝基炸药的机制。LMOF-1与硝基炸药在S态下的氢键行为与LMOF-1的荧光性质密切相关。在我们的研究中，我们计算了LMOF-1与硝基苯在S态和S态下形成的配合物2的几何构型、氢核磁共振谱和红外光谱。结果表明，S态下的氢键增加，这对LMOF-1的发光不利。此外，将硝基苯封装到LMOF-1中后，LMOF-1的荧光速率降低。这些计算结果共同表明，LMOF-1是一种检测硝基炸药的潜在荧光传感器。本研究旨在更好地理解金属有机框架对硝基炸药的识别机制。
