Abstract
The theophyllinium tetrabromopalladate(II), [Thph]2PdBr4, has been synthesized and its molecular structure has been determined by single crystal X-ray diffraction. The salt crystallizes in the monoclinic space group C2 with two formula units in a cell of dimensionsa=11.074(1),b=8.545(2),c=11.804(2) A;β=95.22(1)°,V=1112.3(4) A3,Dc=2.353 mg m−3,Dexp=2.352 mg m−3,Mw=788.4, μ(MoKα)=84.5 cm−1,F(000)=752. The structure has been refined by full-matrix least-squares techniques to a final value of theR factor of 0.058 based on 907 independent intensities. The compound consists of theophyllinium cations protonated at N(9). The [PdBr4]2− anion is planar, with distances Pd-Br(1)=2.441(12) and Pd-Br(2)=2.412(6) A, and Br(1)-Pd-Br(2) and Br(1)-Pd-Br(3) angles of 90.34(14)° and 89.66(14)°, respectively. The1H-NMR spectrum of [Thph]2PdBr4 in DMSO-d6 (300 MHz) is consistent with the observed solid-state structure, and its thermal behavior shows two steps: (i) a dehalogenation process about 327°C and (ii) a rapid pyrolitic decomposition in the 340–575°C temperature range giving PdO as final product.
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