Ligand Design for Site-Selective Metal Coordination: Synthesis of Transition-Metal Complexes with [eta]6-Coordination of the Central Ring of Anthracene

A polycyclic aromatic ligand for site-selective metal coordination was designed by using DFT calculations. The computational prediction was confirmed by experiments: 2,3,6,7-tetramethoxy-9,10-dimethylanthracene initially reacts with [(C5H5)Ru(MeCN)3]BF4 to give the kinetic product with a [(C5H5)Ru]+...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2017-05, Vol.56 (20), p.5584
Main Authors: Karslyan, Eduard E, Borissova, Alexandra O, Perekalin, Dmitry S
Format: Article
Language:English
Subjects:
Anthracene
Chemical bonds
Computer applications
Coordination compounds
Electrostatic properties
Ligands
Mathematical analysis
Metal complexes
Ruthenium
Selectivity
Transition metal compounds
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Summary:A polycyclic aromatic ligand for site-selective metal coordination was designed by using DFT calculations. The computational prediction was confirmed by experiments: 2,3,6,7-tetramethoxy-9,10-dimethylanthracene initially reacts with [(C5H5)Ru(MeCN)3]BF4 to give the kinetic product with a [(C5H5)Ru]+ fragment coordinated at the terminal ring, which is then transformed into the thermodynamic product with coordination through the central ring. These isomeric complexes have markedly different UV/Vis spectra, which was explained by analysis of the frontier orbitals. At the same time, the calculations suggest that electrostatic interactions are mainly responsible for the site selectivity of the coordination.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201700685