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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Designation and Exploration of Halide-Anion Recognition Based on Cooperative Noncovalent Interactions Including Hydrogen Bonds and Anion-pi
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Designation and Exploration of Halide-Anion Recognition Based on Cooperative Noncovalent Interactions Including Hydrogen Bonds and Anion-pi

机译：基于氢键和阴离子-π协同非共价相互作用的卤化物-阴离子识别的设计与探索

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摘要

A novel urea-based anion receptor with an electron-deficient-aromatic structural unit, N-p-nitrophenyl-N-(4-vinyl-2-five-fluoro-benzoic acid benzyl ester)-phenyl-urea (FUR), was designed to probe the potential for halide-anion recognition through cooperation of two distinct noncovalent interactions including hydrogen bond and anion-pi in this work. The nature of the recognition interactions between halide-anion and the designed receptor were theoretically investigated at the molecular level. The geometric features of the hydrogen bond and anion-pi of the FUR@X- (X = F, Cl, Br and I) systems were deeply investigated. The binding energies and thermodynamic information of the halide-anion recognitions show that the present designed FUR maybe selectively recognizes the anion F- based on the cooperation of N-H center dot center dot center dot F- hydrogen bond and anion-pi interactions both in vacuum and in solvents. IR and UV-visible spectrums of the free FUR and the FUR@F- have been simulated and discussed qualitatively, which may be helpful for further experimental investigation in future. Additionally, electronic properties and behaviors of the FUR@X- systems were discussed according to the calculations on the natural bond orbital (NBO) data, molecular electrostatic potential (MEP), and weak interactions regions.
机译：设计了一种新型的具有电子缺陷型芳香族结构单元的脲基阴离子受体Np-硝基苯基-N-（4-乙烯基-2-五氟-苯甲酸苄酯）-苯基脲（FUR）在这项工作中，通过两个不同的非共价相互作用（包括氢键和阴离子-pi）的协同作用，探讨了卤化物-阴离子识别的潜力。理论上在分子水平上研究了卤化物阴离子与设计的受体之间的识别相互作用的性质。深入研究了FUR @ X-（X = F，Cl，Br和I）系统的氢键和阴离子π的几何特征。卤化物-阴离子识别的结合能和热力学信息表明，本设计的FUR可以基于NH中心点中心点中心点F-氢键和负离子-π相互作用的协同作用选择性地识别阴离子F-。在溶剂中。对游离FUR和FUR @ F-的红外和紫外可见光谱进行了模拟和定性讨论，这可能有助于将来进行进一步的实验研究。此外，根据对自然键轨道（NBO）数据，分子静电势（MEP）和弱相互作用区域的计算，讨论了FUR @ X-系统的电子性质和行为。

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