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Influence of the Outer Ligands on Metal-to-Ligand Charge Transfer in Solvated Manganese Porphyrins
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2015-12-18 00:00:00 , DOI: 10.1021/acs.inorgchem.5b01585 Ronny Golnak 1 , Jie Xiao , Marvin Pohl , Christoph Schwanke , Antje Neubauer , Kathrin M. Lange , Kaan Atak 2 , Emad F. Aziz 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2015-12-18 00:00:00 , DOI: 10.1021/acs.inorgchem.5b01585 Ronny Golnak 1 , Jie Xiao , Marvin Pohl , Christoph Schwanke , Antje Neubauer , Kathrin M. Lange , Kaan Atak 2 , Emad F. Aziz 2
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Two manganese porphyrin complexes, manganese tetraphenylporphyrin chloride (MnTPP-Cl) and manganese octaethylporphyrin chloride (MnOEP-Cl), exhibit distinctive spectral features of metal-to-ligand charge-transfer (MLCT) when dissolved in dichloromethane, characterized by resonant inelastic X-ray scattering at the Mn L-edge and N K-edge. The metal–ligand orbital mixing that mediates the MLCT is analyzed with the help of density functional theory/restricted open-shell configuration interaction singles calculations. On the basis of experimental and theoretical analyses, the distinctive MLCT is argued to originate from alteration of the porphyrin outer ligands: phenyl groups in MnTPP-Cl and ethyl groups in MnOEP-Cl.
中文翻译：
外配体对溶剂化锰卟啉中金属向配体电荷转移的影响
两种锰卟啉配合物，氯化四苯基卟啉锰（MnTPP-Cl）和八乙基卟啉锰锰（MnOEP-Cl），溶于二氯甲烷时，表现出金属-配体电荷转移（MLCT）的独特光谱特征，其特征为共振非弹性X-光线在Mn L边缘和N K边缘处的散射。借助密度泛函理论/受限的开壳构型相互作用单因素计算，对介导MLCT的金属-配体轨道混合进行了分析。根据实验和理论分析，认为独特的MLCT源自卟啉外配体的改变：MnTPP-Cl中的苯基和MnOEP-Cl中的乙基。
更新日期：2015-12-18
中文翻译：
外配体对溶剂化锰卟啉中金属向配体电荷转移的影响
两种锰卟啉配合物，氯化四苯基卟啉锰（MnTPP-Cl）和八乙基卟啉锰锰（MnOEP-Cl），溶于二氯甲烷时，表现出金属-配体电荷转移（MLCT）的独特光谱特征，其特征为共振非弹性X-光线在Mn L边缘和N K边缘处的散射。借助密度泛函理论/受限的开壳构型相互作用单因素计算，对介导MLCT的金属-配体轨道混合进行了分析。根据实验和理论分析，认为独特的MLCT源自卟啉外配体的改变：MnTPP-Cl中的苯基和MnOEP-Cl中的乙基。
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