Abstract
Density functional (DFT) calculations have been performed on (η3-allyl)palladium complexes with amines. The effects of the donor properties of amines on the structure of the complexes and electron density distribution have been analyzed. As the number of donor methyl groups increases in the series NH3−n (CH3) n , where n = 0, 1, 2, the Pd-C bond, which is in the trans position relative to the amine, becomes longer, leading to increased probability of an intraspheric attack of the amine on the appropriate terminal carbon atom of the allyl ligand; when n = 3, this tendency is violated.
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Original Russian Text Copyright © 2004 by O. Yu.Tkachenko and A. P. Belov
Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 3, pp. 442–444, May–June, 2004.
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Tkachenko, O.Y., Belov, A.P. Effects of the donor properties of alkylamines on the structural and charge characteristics of (η3-allyl)· Palladium complexes. J Struct Chem 45, 417–419 (2004). https://doi.org/10.1007/s10947-005-0008-7
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DOI: https://doi.org/10.1007/s10947-005-0008-7