trans-Bromido(pyrimidinyl-κC 2)bis(triphenylphosphane-κP)palladium(II)

In the title complex, [PdBr(C4H3N2)(C18H15P)2], the geometry around the PdII atom is distorted square-planar with the PdII atom displaced by 0.0150 (5) Å from the least-squares BrP2C plane. Two PPh3 ligands are in trans positions [P—Pd—P = 176.743 (17)°], while the pyrimidinyl ligand and Br atom are trans to one another [C—Pd—Br = 176.56 (5)°]. Structural parameters from NMR, IR and mass spectra are in agreement with the crystal structure of the title compound.

In the title complex, [PdBr(C 4 H 3 N 2 )(C 18 H 15 P) 2 ], the geometry around the Pd II atom is distorted square-planar with the Pd II atom displaced by 0.0150 (5) Å from the least-squares BrP 2 C plane. Two PPh 3 ligands are in trans positions  ], while the pyrimidinyl ligand and Br atom are trans to one another  ]. Structural parameters from NMR, IR and mass spectra are in agreement with the crystal structure of the title compound.
To synthesis of 2-palladiumpyrimidine compound, complex [Pd(PPh 3 ) 4 ] was used to react with 2-bromopyrimidine in dichloromethane at room temperature. As a result, a two triphenylphosphine displaced complex [Pd(Br)(C 4 H 3 N 2 )(PPh 3 ) 2 ] was isolated with 95% yield. The X-ray crystal structure analysis has been carried out to provide structural parameters.
The molecular structure of the title compound is shown in Fig. 1. In the title complex (I), the palladium atom has a distorted square planar geometry. The palladium atom is displaced by 0.0150 (5)Å from the least-squares plane of BrP1P2C1.
The 31 P{ 1 H} NMR spectra of (I) shows a singlet resonances at δ 21.4. In the 1 H NMR spectra, the 4-H and 5-H protons of the pyrimidinyl group exhibit two singlet resonances at δ 7.86 and at δ 7.52. The 13 C{ 1 H} NMR spectra of (I) reveals two singlet at δ 114.2 and at δ 154.4 which are assigned to the 5-C and 4-C carbon atom of the pyrimidinyl group. It is also noted the IR spectrum of the title complex (I) shows two stretching bands at 1546 and 1537 cm -1 for C═N groups. In the FAB mass spectra, base peak with the typical Pd isotope distribution is in agreement with the [M + ] molecular mass of (I).

Experimental
The synthesis of the title compound (I) was carried out as follows. 2-Bromo-pyrimidine (0.191 g, 1.2 mmol) was added to a flask (100 ml) containing Pd(PPh 3 ) 4 (1.155 g, 1.0 mmol) and CH 2 Cl 2 (20 ml) at ambient temperature. The mixture was stirred for 2 h. The solvent was concentrated to 10 ml, and 20 ml of diethyl ether was added to the solution. The pale-yellow solids were formed which were isolated by filtration (G4), washed with n-hexane (2 x 10 ml) and subsequently dried under

Refinement
H atoms were positioned geometrically and refined using a riding model, with C-H = 0.95 Å and with U iso (H) = 1.2 times U eq (C). Fig. 1. The molecular structure of title compound, with atom labels and 50% probability displacement ellipsoids for non-H atoms.