Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Aug 5;201:54-60. doi: 10.1016/j.saa.2018.04.052. Epub 2018 Apr 27.
A novel pyrazolyl chromene derivative (Probe 1) displaying aggregation induced emission (AIE) properties that capable of sensing of multiple metal ions has been designed and synthesized. The multi analyte probe exhibits selective sensing for Cu and Ni ions via fluorescence turn-off mechanism and ratiometric selectivity for Hg ions in aqueous media. The extent of binding of the probe with sensitive metal ions has been demonstrated. The experimental results were further investigated by computational means by optimizing the ground state geometries of Probe 1 and its various metal complexes for Probe 1-Ni, Probe 1-Hg and Probe 1-Cu using density functional theory (DFT) at B3LYP/6-31+g(d,p) (LANL2DZ) level. On the basis of binding energies, the stability of metal complexes has been studied. In Probe 1-Ni and Probe 1-Cu complexes, charge transfer has been observed from Probe 1 to metal ions revealing ligand to metal charge transfer (LMCT) while in Probe1-Hg complex LMCT as well as intra-molecular charge tranfer (ICT) within Probe 1.
一种具有聚集诱导发射（AIE）性质的新型吡唑并色烯衍生物（探针 1），能够感测多种金属离子，已被设计和合成。多分析物探针通过荧光关闭机制对 Cu 和 Ni 离子表现出选择性感测，并在水介质中对 Hg 离子表现出比率选择性。探针与敏感金属离子的结合程度已得到证明。实验结果进一步通过计算方法进行了研究，通过优化探针 1 和其各种金属配合物（探针 1-Ni、探针 1-Hg 和探针 1-Cu）的基态几何形状，使用密度泛函理论（DFT）在 B3LYP/6-31+g（dp）（LANL2DZ）水平上进行了研究。基于结合能，研究了金属配合物的稳定性。在探针 1-Ni 和探针 1-Cu 配合物中，观察到从探针 1 到金属离子的电荷转移，表明配体到金属电荷转移（LMCT），而在探针 1-Hg 配合物中，也发生了 LMCT 以及探针 1 内的分子内电荷转移（ICT）。
