一种用于汞检测的三联吡啶钌配合物的分子设计与合成

设计合成一种具有延长共轭体系的三联吡啶钌配合物：4’-（p-硝基苯基）-2,2’6’∶2’’-三联吡啶基-三异硫氰 基钌Ru(tpy)(NCS)3，该配合物与汞离子作用后由墨蓝色变为粉红色，如以肉眼可见粉红色作为检测灵敏度，则对汞 离子的检测限约为0.03 μg/g。通过密度泛函理论B3LYP方法优化得到了Ru(tpy)(NCS)3以及Ru(tpy)(NCS)3与Hg2+离子 结合形成的配离子[Ru(tpy)(NCS)3·HgCl]+的几何构型，通过对其前线分子轨道成分的分析，探讨钌配合物作用于 汞离子检测的基本机理。

Molecular Design and Synthesis of a Ruthenium Terpyridine Complex for Mercury Determination

A ruthenium terpyridine complex, 4’-(p-nitrobenzyl)-2,2’:6’,2’’-terpyridineyl-tri-isothiocyanate ruthenium
(Ru(tpy)(NCS)3), was designed and synthesized. Color changes from dark-blue to pink-red could be obviously
observed when different concentrations of mercury (Ⅱ) ions were added to Ru(tpy)(NCS)3 solution. The limit of
naked-eye detection was about 0.03 μg/g while the pink-red color just appeared. Based on the density functional theory
by B3LYP method, then, the geometric configurations of Ru(tpy)(NCS)3 and [Ru(tpy)(NCS)3·HgCl]+ were optimized.
Based on analysis of their frontier molecular orbitals, the basic mechanism of ruthenium complex applied to the
determination of mercury ion was discussed.