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The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol
Materials Technology ( IF 3.1 ) Pub Date : 2020-07-30 , DOI: 10.1080/10667857.2020.1800295
Haiyang Gu 1 , Xingyi Huang 2 , Quansheng Chen 1, 2 , Yanhui Sun 1 , Chin Ping Tan 1, 3
Affiliation  

ABSTRACT

Density functional theory (DFT) method was carried out to investigate the molecular interaction between metalloporphyrin-based sensor and propanol. The relative energies were used to determine the most stable state of metalloporphyrin and its complexes at three different spin states for further theoretical studies. The low-spin states were found to be the most stable states for cobalt porphyrin (CoP), tin porphyrin (Sn), and zinc porphyrin (ZnP) before exposure to propanol and CoP, SnP, ZnP, iron porphyrin (FeP), ruthenium porphyrin (RuP) after exposure to propanol. The intermediate-spin state was found to be the most stable states for the other metalloporphyrins and their complexes, except for manganese porphyrin (MnP) after exposure to propanol. The calculated binding energies were shown the following order for metalloporphyrin-based sensor-binding propanol: MnP>ZnP>CoP>RuP>SnP>FeP>AgP>CuP. This calculated result may be useful for the theoretical design of metalloporphyrin-based sensor for propanol determination and perhaps other analyte.



中文翻译:

不同金属原子对金属卟啉基传感器与丙醇反应性能的影响

摘要

采用密度泛函理论(DFT)方法研究金属卟啉传感器与丙醇之间的分子相互作用。相对能量用于确定金属卟啉及其配合物在三种不同自旋状态下的最稳定状态,以进行进一步的理论研究。发现低自旋状态是钴卟啉 (CoP)、锡卟啉 (Sn) 和锌卟啉 (ZnP) 在暴露于丙醇和 CoP、SnP、ZnP、铁卟啉 (FeP)、钌之前的最稳定状态暴露于丙醇后的卟啉 (RuP)。发现中间自旋状态是其他金属卟啉及其配合物的最稳定状态,但暴露于丙醇后的锰卟啉 (MnP) 除外。对于基于金属卟啉的传感器结合丙醇,计算的结合能显示为以下顺序:MnP>ZnP>CoP>RuP>SnP>FeP>AgP>CuP。该计算结果可能对用于丙醇测定和其他分析物的金属卟啉传感器的理论设计有用。

更新日期:2020-07-30
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