CHEMICAL BONDING AND PROPERTIES IN [Ni(N-HETEROCYLIC CARBENE)(NO)(R)] (R = H, Me, HC=CH<sub>2</sub>, AND C≡CH) COMPLEXES: THEORETICAL INSIGHTS
A series of N-heterocyclic carbene nickel complexes of the type [Ni(N-heterocylic carbene)(NO)(R)] (R = H, Me, HC=CH<sub>2</sub>, and C≡CH) are examined to study the influence of a substituent on the molecular structure and bonding of these complexes. Geometrical and AIM analyses of the interaction between Ni and the carbene fragment reveal that for the metal-carbene bond donation is more important than back-donation. The NICS values suggest that aromaticity in the heterocyclic ring is less than in the free heterocycle.