Theoretical study of organic molecules containing N or S atoms as receptors for Hg(II) fluorescent sensors

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• 作者：Ming-Kuan Yan ; Chao Zheng ; Jun Yin ; Zhong-Fu An ; Run-Feng Chen ; ^{iamrfchen@njupt.edu.cn} ; Xiao-Miao Feng ; Juan Song ; Qu-Li Fan ; Wei Huang ; ^{wei-huang@njupt.edu.cn}
• 关键词：Hg receptors ; Fluorescent sensor ; Binding site ; Binding ability ; DFT
• 刊名：Synthetic Metals
• 出版年：2012
• 期刊代码：77_03796779
• 类别：ph
• 出版时间：May, 2012
• 卷：162
• 期：7-8
• 页码：641-649
• 文件大小：912 K

摘要

Sixteen organic compounds containing N or S atoms were carefully selected to investigate the binding site of the Hg²⁺ and their coordination behaviors for the development of high performance Hg²⁺ sensors via DFT calculations. The binding energies according to optimized structures of the organic-metal complexes and interaction energies based on hard and soft acids and bases theory (HSAB) have been calculated out and compared with each other. Discussions on the NBO charge, ligand-to-metal charge transfer and molecular orbital of the organic receptors were also presented for further understanding of the coordination. It was found that in heterocyclic compounds, the most stable binding site for Hg²⁺ is N atom instead of S atom, although the S atom may be kinetically favored due to the lower spatial hindrance, larger detection radius with longer Hg²⁺-S bond length, and closer softness between Hg²⁺ and S groups. Several rules for the molecular design of excellent Hg²⁺ receptors and the suitable fluorophore/receptor pair conditions were suggested for the fabrication of high performance off/on Hg²⁺ fluorescent sensors too.