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偕氧甲氧基杯[4]芳烃金属配合物用于化学传感器的应用:特性描述、QTAIM 分析和经色散校正的 DFT 计算。

Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations.

机构信息

Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir,Avenue of Environnment, 5000 Monastir, Tunisia.

Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir,Avenue of Environnment, 5000 Monastir, Tunisia; NANOMISENE Lab, LR16CRMN01, Centre for Research on Microelectronics and Nanotechnology CRMN of Technopark of Sousse, B.P. 334, Sahloul, 4034 Sousse, Tunisia.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2022 Jan 5;264:120242. doi: 10.1016/j.saa.2021.120242. Epub 2021 Jul 30.

DOI:10.1016/j.saa.2021.120242
PMID:34358783
Abstract

In this work, the structures, quantum chemical descriptors, morphologic characterization of the azo-methoxy-calix[4]arene were investigated. The analyses and interpretation of the theoretical and the experimental IR spectroscopy results for the corresponding compounds was performed. The complexation of the azo-methoxy-calix[4]arene with Zn,Hg , Cu , Co, Ni , Pb and Cdmetal cations has been calculated by the dispersion corrected density functional theory (DFT-D3). The values of the interaction energies show that the specific molecule is more selective to the Cu cation. The study of the reactivity parameters confirms that the azo-methoxy-calix[4]arene molecule is more reactive and sensitive to the Cu cation than that Co and Cd. In addition, the investigation of the electrophilic and nucleophilic sites has been studied by the molecular electrostatic potential (MEP) analysis. The Hirshfeld surface (HS) analysis of the azo-methoxy-calix[4]arene-Cu interaction have been used to understand the Cu⋯hydrogen-bond donors formed between the cation and the specific compound. The Quantum Theory of Atoms in Molecules (QTAIM) via Non covalent Interaction (NCI) analysis was carried out to demonstrate the nature, the type and the strength of the interaction formed between the Cu cation and the two symmetrical ligands and the cavity. Finally, the chemical sensor properties based on the Si/SiO/SiN/Azo-methoxy-calix[4]arene for detection of Cu cation were studied. Sensing performances are determined with a linear range from 10 to 10 M. The Si/SiO/SiN/azo-methoxy-calix[4]arene structure is a promoter to have a good performance sensor.

摘要

在这项工作中,研究了偶氮甲氧基杯[4]芳烃的结构、量子化学描述符和形态特征。对相应化合物的理论和实验红外光谱结果进行了分析和解释。采用色散修正密度泛函理论(DFT-D3)计算了偶氮甲氧基杯[4]芳烃与 Zn、Hg、Cu、Co、Ni、Pb 和 Cd 金属阳离子的络合作用。相互作用能的值表明,特定分子对 Cu 阳离子具有更高的选择性。反应性参数的研究证实,偶氮甲氧基杯[4]芳烃分子对 Cu 阳离子的反应性和敏感性比对 Co 和 Cd 更高。此外,通过分子静电势(MEP)分析研究了亲电和亲核部位。通过对偶氮甲氧基杯[4]芳烃-Cu 相互作用的 Hirshfeld 表面(HS)分析,研究了阳离子与特定化合物之间形成的 Cu⋯氢键供体。通过非共价相互作用(NCI)分析的量子原子理论(QTAIM),证明了 Cu 阳离子与两个对称配体和空腔之间形成的相互作用的性质、类型和强度。最后,研究了基于 Si/SiO/SiN/偶氮甲氧基杯[4]芳烃的 Cu 阳离子化学传感器性能。通过线性范围为 10 至 10 M 确定了传感器性能。Si/SiO/SiN/偶氮甲氧基杯[4]芳烃结构是提高传感器性能的促进剂。

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