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首页> 外文期刊>Crystal growth & design >Exploring the Origin of 'Aggregation Induced Emission' Activity and 'Crystallization Induced Emission' in Organometallic Iridium(III) Cationic Complexes: Influence of Counterions
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Exploring the Origin of 'Aggregation Induced Emission' Activity and 'Crystallization Induced Emission' in Organometallic Iridium(III) Cationic Complexes: Influence of Counterions

机译：探索有机金属铱（III）阳离子络合物中“聚集诱导排放”活性和“结晶诱导排放”的起源：抗衡离子的影响

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摘要

A new cationic iridium(III) complex exhibiting "aggregation induced emission (AIE)" activity, [Ir(PPh3)(2)(bipy)(H)(2)]A (bipy = 2,2'-bipyridine; A = counterions), has been synthesized in a straightforward synthetic route. Interestingly, the emission color of solid state samples of this complex varied with different counteranions [A = Cl-, BF4-, PF6-, N(CN)(2)(-)] and crystallization induced emission was observed. The emission properties for the compounds with A= Cl-, PF6- are discussed by analyzing the crystal packing, the frontier molecular orbitals, and the calculation of the relevant low-lying excited states using time-dependent density functional theory. The restriction of internal rotation of the phenyl rings in the phosphine ligands due to intermolecular interactions is suggested as the most plausible origin of the observed AIE effect in these crystals.
机译：一种新型的具有“聚集诱导发射（AIE）”活性的阳离子铱（III）络合物，[Ir（PPh3）（2）（bipy）（H）（2）] A（bipy = 2,2'-bipyridine; A =抗衡离子），已通过简单的合成路线进行合成。有趣的是，该配合物的固态样品的发射颜色随不同的抗衡阴离子而变化[A = Cl-，BF4-，PF6-，N（CN）（2）（-）]，并观察到结晶诱导的发射。通过分析晶体堆积，前沿分子轨道以及使用时变密度泛函理论计算相关的低位激发态，讨论了A = Cl-，PF6-的化合物的发射性质。由于分子间的相互作用，限制了膦配体中苯环内部旋转的限制，这是在这些晶体中观察到的AIE效应最合理的来源。

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