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6919244 
Journal Article 
Loading Aromatic Six-Membered Carbocyclic Rings with Coinage Metals: Aromatic Metalated Benzenes C6M6 and 1,3,5-C6H3M3 (M = Cu, Ag, Au) Exhibiting Intriguing Properties 
Tsipis, AC; , 
2012 
1 
Organometallics
ISSN: 0276-7333
EISSN: 1520-6041 
AMER CHEMICAL SOC 
WASHINGTON 
7206-7212 
WOS:000310124500021 
The trimerization of coinage metal acetylides MC CH and MC CM (M = Cu, Ag, Au) to form 1,3,5-C6H3M3 and C6M6 aromatic metalated benzenes, respectively, is investigated using electronic structure calculation methods. The structural, energetic, magnetotropic, and spectroscopic properties of the aromatic coinage metalated benzenes are analyzed at the PBE0/Def2-QZVPP level of theory and compared to the respective properties of the unsubstituted archetype aromatic benzene molecule. These exotic molecules exhibit unique properties which are of interest for potential application in several technological issues.