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Selective Identification and Encapsulation of Biohazardous m-Xylene among a Pool of Its Other Constitutional C8 Alkyl Isomers by Luminescent d10 MOFs: A Combined Theoretical and Experimental Study
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-03-26 , DOI: 10.1021/acs.inorgchem.9b03306
Sourav Bej 1, 2 , Riyanka Das 1, 2 , Naresh Chandra Murmu 1, 2 , Priyabrata Banerjee 1, 2
Affiliation  

Separation of C8 alkyl-aromatics (o-xylene, m-xylene, and p-xylene) remains one of the most challenging tasks to date due to their similar physical and chemical properties. Cd2+- and Zn2+-based luminescent metal–organic frameworks (MOFs) have been synthesized for the selective identification of m-xylene in a pool of other isomers by fluorometric methods. Inhibition of the photoinduced electron transfer process is the prime reason for fluorescence enhancement, owing to the comparable molecular orbital energies for m-xylene in comparison with o- and p-xylene. Density functional theory calculations signify that the extraordinary selectivity is mainly due to the high dipole moment of m-xylene that might enhance the ring current, leading to a strong π–π interaction with the MOF’s co-ligand. As a practical application, fluorometric sensing could be used for the estimation of m-xylene in different solvent media. Moreover, X-ray structural analysis reveals that the Zn2+-MOF can encapsulate m-xylene selectively within its framework among other constitutional isomers, which also emphasizes its capability for practical implementation.

中文翻译:

选择性鉴定和生物危害的封装一个其池的其它章程Ç间二甲苯8由发光d烷基异构10点的MOF:一个组合理论与实验研究

的C分离8烷基-芳族化合物(ø二甲苯,二甲苯,和p二甲苯)仍然是最有挑战性的任务到一个日期由于它们的相似的物理和化学性质。镉2+ -和Zn 2+系发光金属-有机骨架(MOF),已经合成了选择性识别二甲苯中通过荧光方法的其它异构体的池。所述光诱导电子转移过程的抑制是对于荧光增强的首要原因,由于可比分子轨道能量为与比较二甲苯ö -和p-二甲苯。密度泛函理论计算表明了非凡的选择性,主要是由于高偶极矩二甲苯可能增强环电流,导致与财政部的共同配体的强π-π相互作用。作为一个实际的应用中,荧光检测可用于估计二甲苯在不同的溶剂介质。此外,X射线结构分析表明,锌2+ -MOF可以封装其其他的结构异构体间的框架,该框架还强调其为实际实施能力范围之内二甲苯选择性。
更新日期:2020-03-27
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