Theoretical insights of copper(I) carbenes

Density function theory has been used to study the geometries and characteristics of the copper(I) carbene complexes at the B3LYP/6-31G(d,p) level of theory. Calculation results confirm that Cu-C bonds of the carbenes Cu-a, Cu-b1, Cu-b2, Cu-b3, Cu-b4, and Cu-c display strong double-bond characteristics, while Cu-C bonds of the carbenes Cu-d1, Cu-d2, Cu-d2, Cu-d4, Cu-e, and Cu-f display strong single-bond characteristics. The effect of ligands on the structure, frontier orbitals (HOMO and LUMO), and molecular electrostatic potential (MEP) are discussed in detail.