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双发射体IrQ(ppy)配合物的详细分子与结构分析

Detailed Molecular and Structural Analysis of Dual Emitter IrQ(ppy) Complex.

作者信息

Ciobotaru Iulia Corina, Crisan Daniel Nicolae, Šket Primoz, Ciobotaru Constantin Claudiu, Polosan Silviu

机构信息

National Institute of Materials Physics, Atomistilor 405A, 077125 Magurele, Romania.

Slovenian NMR Center, National Institute of Chemistry, Hajdrihova 19, Ljubljana SI-1000, Slovenia.

出版信息

Materials (Basel). 2020 Apr 1;13(7):1617. doi: 10.3390/ma13071617.

DOI:10.3390/ma13071617
PMID:32244686
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7178428/
Abstract

The molecular structure of the 8-hydroxyquinoline-bis (2-phenylpyridyl) iridium (IrQ(ppy)) dual emitter organometallic compound is determined based on detailed 1D and 2D nuclear magnetic resonance (NMR), to identify metal-ligands coordination, isomerization and chemical yield of the desired compound. Meanwhile, the extended X-ray absorption fine structure (EXAFS) was used to determine the interatomic distances around the iridium ion. From the NMR results, this compound IrQ(ppy) exhibits a isomerization with a distribution of coordinated N-atoms in a similar way to facial Ir(ppy). The EXAFS measurements confirm the structural model of the IrQ(ppy) compound where the oxygen atoms from the quinoline ligands induce the splitting of the next-nearest neighboring C in the second shell of the Ir ions. The high-performance liquid chromatography (HPLC), as a part of the detailed molecular analysis, confirms the purity of the desired IrQ(ppy) organometallic compound as being more than 95%, together with the progress of the chemical reactions towards the final compound. The theoretical model of the IrQ(ppy), concerning the expected bond lengths, is compared with the structural model from the EXAFS and XRD measurements.

摘要

基于详细的一维和二维核磁共振（NMR）确定了8-羟基喹啉-双（2-苯基吡啶基）铱（IrQ(ppy)）双发射体有机金属化合物的分子结构，以识别所需化合物的金属-配体配位、异构化和化学产率。同时，使用扩展X射线吸收精细结构（EXAFS）来确定铱离子周围的原子间距离。根据核磁共振结果，该化合物IrQ(ppy)表现出一种异构化，其配位氮原子的分布与面式Ir(ppy)类似。EXAFS测量证实了IrQ(ppy)化合物的结构模型，其中喹啉配体的氧原子导致铱离子第二壳层中次近邻碳的分裂。作为详细分子分析的一部分，高效液相色谱（HPLC）证实了所需的IrQ(ppy)有机金属化合物的纯度超过95%，以及化学反应向最终化合物的进展。将IrQ(ppy)的理论模型（涉及预期键长）与EXAFS和XRD测量得到的结构模型进行了比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/4aa2733ca22f/materials-13-01617-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/df980bfbfe70/materials-13-01617-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/cfb4807370ba/materials-13-01617-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/2bbb8b5fc995/materials-13-01617-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/f4c3e524dbda/materials-13-01617-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/2fbd0c60d94e/materials-13-01617-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/3fa78894ce01/materials-13-01617-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/21d40c211bda/materials-13-01617-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/4aa2733ca22f/materials-13-01617-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/df980bfbfe70/materials-13-01617-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/cfb4807370ba/materials-13-01617-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/2bbb8b5fc995/materials-13-01617-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/f4c3e524dbda/materials-13-01617-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/2fbd0c60d94e/materials-13-01617-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/3fa78894ce01/materials-13-01617-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/21d40c211bda/materials-13-01617-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5b52/7178428/4aa2733ca22f/materials-13-01617-g008.jpg

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