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Issue 13, 2010
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Can P–H σ-bond complexes be prepared? A computational study by DFT and AIM methods

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Abstract

A series of complexes of general formula [CpMn(CO)22-HPR1R2·BCl3)] has been studied by DFT calculations and topological analyses of the charge density thus derived. The 21 complexes included in this study exhibit closely similar Mn–H–P geometries, in spite of a wide range of substituents (R1; R2) at the phosphorus atom. Topological analysis of the electron density suggests that these are genuine σ-bond complexes, albeit at a later stage on the oxidative addition reaction coordinate than corresponding silanes, with strong Mn–P and Mn–H bonding and a weak P–H interaction.

Graphical abstract: Can P–H σ-bond complexes be prepared? A computational study by DFT and AIM methods

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Publication details

The article was received on 02 Sep 2009, accepted on 26 Jan 2010 and first published on 17 Feb 2010


Article type: Communication
DOI: 10.1039/B922191N
Citation: Dalton Trans., 2010,39, 3170-3173
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    Can P–H σ-bond complexes be prepared? A computational study by DFT and AIM methods

    R. P. L. Burchell, P. Sirsch, N. L. N. Clark and G. S. McGrady, Dalton Trans., 2010, 39, 3170
    DOI: 10.1039/B922191N

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