Pyrazine bound, zinc 5,10,15,20-tetrakis(4-chlorophenyl)porphyrin: Synthesis, crystal structure and computational studies

IF 2.7 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Inorganica Chimica Acta Pub Date : 2024-08-30 DOI:10.1016/j.ica.2024.122343
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Abstract

This work describes the synthesis, characterization, crystal structure, and computational analyses of the zinc porphyrin [ZnT(4-Cl)PP], 1 and its pyrazine bound analogue, [ZnT(4-Cl)PP(pyz)], 2, (where T(4-Cl)PP stands for 5,10,15,20-tetrakis-(4-chlorophenyl)porphyrin and pyz represents pyrazine). Both compounds were structurally characterized by UV–visible spectroscopy, infrared spectroscopy, 1HNMR spectroscopy, 13CNMR spectroscopy and single crystal XRD. The crystal structure of the 2 consists of a zinc porphyrin with an axial pyrazine ligand forming a penta-coordinated complex with Zn1-N5(pyz) distance 2.228(3) Å. To investigate the key insights into their photophysical properties, fluorescence emission spectral analysis of the synthesized compounds has been studied. Theoretical calculations like optimization of geometry, the energy of frontier orbitals, Hirshfeld surface analysis and simulation of electronic spectra were performed which supports the experimental results.

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与吡嗪结合的 5,10,15,20-四(4-氯苯基)卟啉锌盐:合成、晶体结构和计算研究
本研究介绍了锌卟啉 [ZnT(4-Cl)PP], 1 及其吡嗪结合类似物 [ZnT(4-Cl)PP(pyz)], 2 的合成、表征、晶体结构和计算分析(其中 T(4-Cl)PP 代表 5,10,15,20-四(4-氯苯基)卟啉,pyz 代表吡嗪)。这两种化合物都通过紫外-可见光谱、红外光谱、1HNMR 光谱、13CNMR 光谱和单晶 XRD 进行了结构表征。2 的晶体结构由一个锌卟啉和一个轴向吡嗪配体组成,形成一个五配位复合物,Zn1-N5(pyz) 间距为 2.228(3)埃。所进行的理论计算,如几何形状优化、前沿轨道能量、Hirshfeld 表面分析和电子光谱模拟,都支持了实验结果。
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来源期刊
Inorganica Chimica Acta
Inorganica Chimica Acta 化学-无机化学与核化学
CiteScore
6.00
自引率
3.60%
发文量
440
审稿时长
35 days
期刊介绍: Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews. Topics covered include: • chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies; • synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs); • reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models; • applications of inorganic compounds, metallodrugs and molecule-based materials. Papers composed primarily of structural reports will typically not be considered for publication.
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