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Issue 7, 2011
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Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides

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Abstract

A synthetic and structural (X-ray) investigation into the bonding modes of benzoxazole (box) and 2-methylbenzoxazole (Mebox) ligands with halide precursors of Zn and Pd has been undertaken to clarify earlier discrepancies concerning the nature of the bonding mode(s) of the two azoles. In four structurally characterised examples, all contain the title ligands in a κ1N bonding motif. Calculations at the density functional level (DFT) of theory (B3LYP) confirm the ground state stability of this class of coordination for several hypothetical Pd and Zn (gas phase) compounds. The attempt to obtain suitable crystalline material of PdCl2(box)2 (i.e., 5) leads to substantial complex degradation. One minor product of this process has been identified (X-ray) as the diarylformamidinato complex C26H22N4O4Pd, presumably formed via a complex combination of the decomposition products of both free box and 5.

Graphical abstract: Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides

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The article was received on 20 Sep 2010, accepted on 23 Nov 2010 and first published on 06 Jan 2011


Article type: Paper
DOI: 10.1039/C0DT01266A
Citation: Dalton Trans., 2011,40, 1594-1600
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    Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides

    R. C. Jones, M. W. Chojnacka, J. W. Quail, M. G. Gardiner, A. Decken, B. F. Yates and R. A. Gossage, Dalton Trans., 2011, 40, 1594
    DOI: 10.1039/C0DT01266A

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