关键词: 三联吡啶钌配合物, 汞检测, 量子化学计算

Abstract:

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.

Key words: ruthenium terpyridine complex, mercury determination, quantum chemistry calculation