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首页> 外文期刊>RSC Advances >EBT anchored SiO2 3-D microarray: a simultaneous entrapper of two different metal centers at high and low oxidation states using its highest occupied and lowest unoccupied molecular orbital, respectively
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EBT anchored SiO2 3-D microarray: a simultaneous entrapper of two different metal centers at high and low oxidation states using its highest occupied and lowest unoccupied molecular orbital, respectively

机译：EBT锚定的SiO2 3-D微阵列：分别利用其最高占据和最低未占据分子轨道同时在高和低氧化态下同时捕获两个不同金属中心

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摘要

A quick and facile synthesis of a mesoporous (pore diameter = 46.2-47.1 nm) material (FSG-EBT) through the immobilization of azo dye (EBT) on functionalized silica gel (FSG) has been achieved. FSG-EBT simultaneously binds two different metal centers, Zr(IV) and Tl(I) at their high and low oxidation states, respectively. Highest occupied molecular orbital (HOMO) of the extractor binds Zr(IV) with a breakthrough capacity (BTC) of 490 mu mol g(-1) and its lowest unoccupied molecular orbital (LUMO) extracts Tl(I) (BTC = 120 mu mol g(-1)). The LUMO has thus enhances the BTC of the resin as a whole. This binding mode sequence differs from earlier existing mode of binding where extractors bind metals using HOMO and LUMO operative on the same metal centre only. HOMO/LUMO value (mu mol g(-1)) reiterates itself as a definite quantum mechanical descriptor of BTC, and BTC is a definite descriptor of the state of metal (monomer/polymer) sorbed. The synthesis needs no stringent reaction condition such as refluxing. Its corresponding nanomaterial has been well assessed (composition: [Si(OSi (3)(OH)center dot xH(2)O](n)[-Si(CH3)(20)-NH-C6H4-N=N-EBT](4); structure: tetrahedral) and is reiterated by density functional theory (DFT) calculation. Along with its good extractor qualities [high pore volume, PV = 0.3747 cm(3) g(-1); surface area, SA = 330.97 m(2) g(-1); BTC (Q(0) = 476.7 mu mol g(-1)); column efficiency, CE = 296 and preconcentration factor, PF = 120.20 + 0.04; reusability > 1000 cycles; and faster rate of sorption-desorption], FSG-EBT possesses well demarcated spatial placement of HOMO-LUMO with a substantial band gap (eta = 7.1471 eV). This makes charge recombination by mixing difficult and thus shows its potential applicability as a good donor-acceptor organic electronic device.
机译：通过将偶氮染料（EBT）固定在功能化硅胶（FSG）上，可以快速简便地合成介孔（孔径= 46.2-47.1 nm）材料（FSG-EBT）。 FSG-EBT同时在其高氧化态和低氧化态同时结合两个不同的金属中心Zr（IV）和Tl（I）。提取器的最高占据分子轨道（HOMO）以490μmol g（-1）的突破容量（BTC）结合Zr（IV），其最低未占据分子轨道（LUMO）提取物Tl（I）（BTC = 120 mu mol g（-1））。因此，LUMO增强了整个树脂的BTC。该结合模式序列与较早的现有结合模式不同，在现有结合模式中，提取器仅使用可在同一金属中心作用的HOMO和LUMO结合金属。 HOMO / LUMO值（mu mol g（-1））重申其本身是BTC的明确量子力学描述符，而BTC是所吸附的金属（单体/聚合物）状态的明确描述符。合成不需要严格的反应条件如回流。已经对其相应的纳米材料进行了很好的评估（成分：[Si（OSi（3）（OH）中心点xH（2）O]（n）[-Si（CH3）（20）-NH-C6H4-N = N-EBT ]（4）;结构：四面体），并通过密度泛函理论（DFT）计算得到了重申;其良好的萃取性能[高孔体积，PV = 0.3747 cm（3）g（-1）;表面积，SA = 330.97 m（2）g（-1）; BTC（Q（0）= 476.7μmolg（-1））;柱效CE = 296，预浓缩系数PF = 120.20 + 0.04;可重用性> 1000个循环;以及FSG-EBT具有良好的HOMO-LUMO空间划分，带隙（η= 7.1471 eV），因此难以混合，从而使电荷重组变得困难，因此显示出其潜在的适用性。受体有机电子设备。

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