Spectroscopic and computational studies on a new Pd(II)-bis(pyrazol-1-yl)methane aqua-complex

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Abstract

By reacting a stoichiometric amount of BPM or Me2BPM (BPM = bis(pyrazol-1-yl)methane, Me2BPM = bis(3,5-dimethylpyrazol-1-yl)methane) with Pd(OAc)2 (OAc = acetate) in CH2Cl2, the new neutral complexes [Pd(OAc)2(BPM)] (1) and [Pd(OAc)2(Me2BPM)] (1Me) were isolated and characterized by NMR and IR spectroscopy. Acidolysis of one Pd-OAc bond of compound 1 by using aqueous perchloric acid in methanol led to the formation of the stable cationic aqua-complex [Pd(OAc)(H2O)(BPM)](ClO4) (2-ClO4). The [Pd(OAc)(H2O)(BPM)]+ cation was obtained also by reacting 1 with trifluoromethanesulfonic acid. NMR studies on inter- and intra-molecular hydrogen bonding of the aqua-ligand have been carried out and the data obtained have been interpreted on the basis of the results of DFT calculations.

Graphical abstract

The new Pd(II) aqua-complex [Pd(OAc)(H2O)(BPM)]+ {BPM = bis(pyrazol-1-yl)methane, OAc = acetate} has been synthesized and isolated as perchlorate or triflate salt. NMR and DFT studies have highlighted the ability of the coordinated water to give inter- and intra-molecular hydrogen bonds.

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Acknowledgments

We wish to thank the Italian Minister of University and Research for financial support of this work and PRIN (Programmi di Ricerca Scientifica di Rilevante Interesse Nazionale) WXHEM8_002 2007. CINECA (Centro Italiano di Supercalcolo, Bologna, Italy) is gratefully acknowledged for hardware and software support.

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In memory of Prof. Raffaello Romeo.

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