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Chemical bonding and properties in [Ni(N-heterocylic carbene)(NO)(R)] (R = H, Me, HC=CH2, and C≡CH) complexes: Theoretical insights

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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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Authors and Affiliations

  1. Department of Chemistry, Basic Science Faculty, East Tehran Branch, Islamic Azad University, Tehran, Iran

    R. Ghiasi

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  1. R. Ghiasi
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Original Russian Text Copyright © 2012 by R. Ghiasi

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 53, No. 2, pp. 376–380, March–April, 2012.

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Ghiasi, R. Chemical bonding and properties in [Ni(N-heterocylic carbene)(NO)(R)] (R = H, Me, HC=CH2, and C≡CH) complexes: Theoretical insights. J Struct Chem 53, 377–382 (2012). https://doi.org/10.1134/S0022476612020254

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  • DOI: https://doi.org/10.1134/S0022476612020254

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