Theoretical Designs for Planar Tetracoordinated Carbon in Cu, Ag, and Au Organometallic Chemistry: A New Target for Synthesis

In the past 30 years, substantial efforts and progress have been made in the design and synthesis of molecules containing tetracoordinated planar carbon, by overcoming the inherent preference for tetrahedral bonding. As a result, we have studied 12 organometallic molecules containing group 11 elements (i.e., M-X; M = Cu, Ag, and Au and X = I, II, III, and IV) using density functional theory to determine whether the central carbon atom exists in a planar geometry. Our theoretical findings suggest that in such M-X species, bonding interactions between the central carbon and the coinage metal ligands and between the metal ligands (i.e., metallophilic attractions) are both important in favoring planar-tetracoordinated carbon compounds over the corresponding tetrahedral structures. The compounds studied in this work are seen as excellent targets for chemical synthesis.