Role of MLCT States in the Franck-Condon Region of Neutral, Heteroleptic Cu(I)-4H-imidazolate Complexes: A Spectroscopic and Theoretical Study

Mueller Carolin; Schulz Martin; Obst Marc; Zedler Linda; Graefe Stefanie; Kupfer Stephan; Dietzek Benjamin

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Role of MLCT States in the Franck-Condon Region of Neutral, Heteroleptic Cu(I)-4H-imidazolate Complexes: A Spectroscopic and Theoretical Study

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Role of MLCT States in the Franck-Condon Region of Neutral, Heteroleptic Cu(I)-4H-imidazolate Complexes: A Spectroscopic and Theoretical Study

机译：MLCT状态在中性的Franck-Condon区域中的作用，异致Cu（I）-4H-咪唑酯络合物：光谱和理论研究

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The impact of the electronic structure of a series of 4H-imidazolate ligands in neutral, heteroleptic Cu(I) complexes is investigated. Remarkable broad and strong ligand-dependent absorption in the visible range of the electromagnetic spectrum renders the studied complexes promising photosensitizers for photo-catalytic applications. The electronic structure of the Cu(I) complexes and the localization of photoexcited states in the Franck-Condon region are unraveled by means of UV-vis absorption and resonance Raman (rR) spectroscopy supported by time-dependent density functional theory (TD-DFT) calculations. The visible absorption bands stem from a superposition of bright metal-to-ligand charge-transfer (MLCT) and pi-pi* as well as weakly absorbing MLCT states. Additionally, the analysis of involved molecular orbitals and rR spectra upon excitation of MLCT and pi-pi* states highlights the impact of the electronic structure of the 4H-imidazolate ligands on the properties of the corresponding Cu(I) complexes to avail a toolbox for predictive studies and efficient complex design.

机译：研究了一系列4H-咪唑酯配体的电子结构在中性，异甲酸盐（I）配合物中的影响。在电磁谱的可见范围内具有显着的广泛和强烈的配体依赖性吸收，使研究的复合物具有前景光敏应用的光敏剂。 Cu（i）复合物的电子结构和在FRAnck-Condon区中的光屏蔽状态的定位通过由时间依赖性密度函数理论（TD-DFT）支撑的UV-Vis吸收和共振拉曼（RR）光谱来解开）计算。可见吸收带源于亮金属 - 配体电荷转移（MLCT）和PI-PI *的叠加，以及弱吸收MLCT状态。另外，在MLCT和PI-PI *激发后的涉及分子轨道和RR光谱的分析突出了4H-咪唑酯配体的电子结构对相应Cu（I）配合物的性质的影响，以利用工具箱预测研究与高效复杂的设计。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2020年第33期|共10页
作者
Mueller Carolin; Schulz Martin; Obst Marc; Zedler Linda; Graefe Stefanie; Kupfer Stephan; Dietzek Benjamin;
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Friedrich Schiller Univ Jena Inst Phys Chem D-07743 Jena Germany;

Friedrich Schiller Univ Jena Inst Phys Chem D-07743 Jena Germany;

Friedrich Schiller Univ Jena Inst Phys Chem D-07743 Jena Germany;

Leibniz Inst Photon Technol D-07745 Jena Germany;

Friedrich Schiller Univ Jena Inst Phys Chem D-07743 Jena Germany;

Friedrich Schiller Univ Jena Inst Phys Chem D-07743 Jena Germany;

Friedrich Schiller Univ Jena Inst Phys Chem D-07743 Jena Germany;

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中图分类物理化学（理论化学）、化学物理学;
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1. Role of MLCT States in the Franck-Condon Region of Neutral, Heteroleptic Cu(I)-4H-imidazolate Complexes: A Spectroscopic and Theoretical Study [J] . Mueller Carolin, Schulz Martin, Obst Marc, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2020,第33期

机译：MLCT状态在中性的Franck-Condon区域中的作用，异致Cu（I）-4H-咪唑酯络合物：光谱和理论研究
2. Heteroleptic Cu(I) bis-diimine complexes of 6,6′-dimesityl-2, 2′-bipyridine: A structural, theoretical and spectroscopic study [J] . Fraser M.G., Van Der Salm H., Cameron S.A., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2013,第6期

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Role of MLCT States in the Franck-Condon Region of Neutral, Heteroleptic Cu(I)-4H-imidazolate Complexes: A Spectroscopic and Theoretical Study

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