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A comparison of quantitative theoretical results of the bonding in Ni(CO)4 and Ni(N2)4

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Abstract

Using non-empirical calculations the details of bonding in Ni(CO)4 and in the analogous Ni(N2)4 are investigated.

For Ni(CO)4 some previous results are confirmed. In the calculation on Ni(N2)4 the close resemblance with Ni(CO)4 is quite remarkable. The main difference is contained in the fact that carbon has a lower π-electron density than nitrogen and that therefore the π*-orbital in CO is lower in energy and geometrically more favourable for back donation.

From the calculations we find a difference in metal-ligand bond energy between the carbonyl complex and the dinitrogen complex of approximately 18 kcal/mol.

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  1. Scheikundig Laboratorium, Vrije Universiteit, Amsterdam

    Herman B. Jansen & Piet Ros

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  1. Herman B. Jansen
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  2. Piet Ros
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Jansen, H.B., Ros, P. A comparison of quantitative theoretical results of the bonding in Ni(CO)4 and Ni(N2)4 . Theoret. Chim. Acta 34, 85–90 (1974). https://doi.org/10.1007/BF00553236

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  • DOI: https://doi.org/10.1007/BF00553236

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