CHEMICAL BONDING AND PROPERTIES IN [Ni(N-HETEROCYLIC CARBENE)(NO)(R)] (R = H, Me, HC=CH2, AND C≡CH) COMPLEXES: THEORETICAL INSIGHTS
R. Ghiasi
Department of Chemistry, Basic Science Faculty, East Tehran Branch, Islamic Azad University
rezaghiasi1353@yahoo.com rghyasi@qdiau.ac.ir
Keywords: N-heterocyclic carbene nickel complexes, density functional theory (DFT), nucleus-independent chemical shift (NICS), natural bonding orbital (NBO), Atoms in Molecules (AIM) analysis
Pages: 376-380
Abstract
A series of N-heterocyclic carbene nickel complexes of the type [Ni(N-heterocylic carbene)(NO)(R)] (R = H, Me, HC=CH2, 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.
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