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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Ruthenium bistridentate complexes with non-symmetrical hexahydro-pyrimidopyrimidine ligands: a structural and theoretical investigation of their optical and electrochemical properties
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Ruthenium bistridentate complexes with non-symmetrical hexahydro-pyrimidopyrimidine ligands: a structural and theoretical investigation of their optical and electrochemical properties

机译：具有不对称六氢-嘧啶嘧啶配体的双链钌钌配合物：其光学和电化学性质的结构和理论研究

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摘要

Six ruthenium complexes were synthesized based on three non-symmetrical tridentate ligands bearing the strongly electron-donating group 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-alpha]pyrimidine (hpp), bpyG (bpyG = 2,2'-bipyridyl-6-hpp), phenG (phenG = 2-hpp-1,10-phenanthroline) and QpyG (QpyG = 2-hpp-6-quinolylpyridyl). The fac-/mer-conformation of the homoleptic species has a dramatic effect on the optical properties, where the fac-isomer absorption is red-shifted by 150 nm, thus reaching the near-IR at approximately 850 nm. Owing to the interesting structural effect on the optical properties, density functional theory (DFT) and time-dependent DFT calculations have been implemented to enlighten the experimental data and prove that exciton coupling is at the origin of the observed shift. The electronic properties have been investigated and, as corroborated by electrochemical data, the presence of the hpp ligand strongly affects the oxidation potential of the ruthenium metal ion, which allows facile fine-tuning of the electronic properties. The luminescence properties of all the compounds have also been investigated (lambda(max) emission = 781-817 nm) and the complexes have longer excited-state lifetimes at room temperature than the parent bis(2,2':6',2 ''-terpyridine) ruthenium(II) by 10 to 30 times.
机译：基于带有强供电子基团1,3,4,6,7,8-六氢-2H-嘧啶并[1,2-α-嘧啶（hpp），bpyG）的三个非对称三齿配体合成了六种钌配合物（bpyG = 2,2'-联吡啶-6-hpp），phenG（phenG = 2-hpp-1,10-菲咯啉）和QpyG（QpyG = 2-hpp-6-喹啉基吡啶基）。均聚物种类的fac- / mer-构象对光学性质有显着影响，其中fac-异构体吸收发生红移150 nm，从而在约850 nm处达到近红外。由于对光学性能的有趣结构影响，已实施了密度泛函理论（DFT）和时变DFT计算，以启发实验数据并证明激子耦合是观察到的位移的起源。已经研究了电子性质，并且通过电化学数据证实，hpp配体的存在强烈影响钌金属离子的氧化电势，这使得可以容易地微调电子性质。还研究了所有化合物的发光特性（λ（最大）发射波长= 781-817 nm），并且该复合物在室温下的激发态寿命比其母体bis（2,2'：6'，2' （-三吡啶）钌（II）的10到30倍。

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