一种用于汞检测的三联吡啶钌配合物的分子设计与合成  

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

作　　者：李晓东[1] 邵科峰[1] 宣红云 吴珺[1] 常其沛 孔晓光[1] 赵波[1] 

机构地区：[1]南京师范大学化学与材料科学学院,江苏南京210023

出　　处：《食品科学》2014年第8期217-221,共5页Food Science

基　　金：江苏省农业科技自主创新资金项目(CX123088)

摘　　要：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0.03μg/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。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.

关 键 词：三联吡啶钌配合物 汞检测 量子化学计算 

分 类 号：TS202.3[轻工技术与工程—食品科学]