I. Angurell et al. / Journal of Organometallic Chemistry 692 (2007) 3882–3891
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4.4. Synthesis of [PtCl2{P(pyrl)3}2] (4)
68%. dH (250 MHz; DMSO-d6): 8.44 (1H, br s, CH@N);
8.34 (1H, d, J = 4.4 Hz, H1); 8.13 (1H, t, J = 7.5 Hz, H3);
7.75 (1H, d, J ꢂ 7.5 Hz, H4); 7.59 (1H, m, H2); 7.37 (1H,
d, J = 7.9 Hz, H5); 7.03 (1H, t, J ꢂ 7.2 Hz, H6); 6.45 (2H,
m, H7, H8). IR: mmax/cmꢀ1 3020w (CH), 1589m (C@N),
1475, 1451m (C@C), 740s (CH). Anal. Calc. for
(C12H9ClN2OPd): C, 42.51; H, 2.67; N, 8.25. Found: C,
42.59; H, 2.60; N, 8.09%.
To a stirred solution of P(pyrl)3 (0.260 g, 1.13 mmol) in
10 mL of dichloromethane at room temperature was added
[PtCl2(COD)] (0.207 g, 0.55 mmol). The solution was stirred
for 30 min and the addition of n-hexane gave the desired
product. Compound 4 was isolated by filtration as a colour-
less powder. Yield: 0.270 g, 67%. dP (101 MHz; CDCl3): 51.4
(1JPPt = 4801 Hz). dH (250 MHz; CDCl3): 6.81 (12H, m),
2
6.28 (12H, m). dC (62.9 MHz; CDCl3): 124.8 (t, JCP
=
4.8. Synthesis of [PdCl{j3-P,N,N-(P(pyrl)2-O-C6H4-N-
CH(CH2–CO–CH3)-py)}] (7)
3
4.1 Hz), 114.6 (t, JCP = 4.7 Hz). dPt (53.8 MHz; CDCl3):
1
ꢀ4258.7 (t, JPPt = 4800 Hz). IR: mmax/cmꢀ1 3137w (CH),
1457m (C@C), 1184vs (C–N), 1069vs (P–N–C), 726vs
(CH). Anal. Calc. for (C24H24Cl2N6P2Pt): C, 39.79; H,
3.34; N, 11.59. Found C, 39.83; H, 3.40; N, 11.37%.
A solution of P(pyrl)3 (0.036 g, 0.16 mmol) in 2 mL of
acetone was added to a solution of compound [PdCl(g3-
NN0O)] (0.053 g, 0.16 mmol) in 10 mL of the same solvent
and the mixture was stirred over night. The solvent was
evaporated to dryness and the crude was extracted 3 times
with 15 mL of diethyl ether. Removal of the solvent fol-
lowed by drying under vacuum gave 7 as a red solid. Yield:
0.038 g, 43%. Crystals suitable for X-ray analyses were
obtained by slow diffusion of n-hexane in a CH2Cl2 solu-
tion of compound 7. dP (101 MHz; CDCl3): 111.8. dH
(250 MHz; CDCl3): 8.95 (1H, m, H1); 7.87 (1H, t, H3);
7.56 (1H, d, H2); 7.36 (3H, br s, H4, pyrl); 7.14 (2H, m,
pyrl); 6.98 (2H, m, H5, H6); 6.83 (1H, d, H8); 6.65 (1H, t,
H7); 6.47 (2H, m, pyrl); 6.39 (2H, m, pyrl); 5.38 (1H, m,
4.5. Synthesis of [Pd(j3-NN0O)(P(O)(pyrl)2)] (5)
A solution of 1 (0.063 g, 0.212 mmol) in 15 mL of
CH2Cl2 was added to a solution of HNN0O (0.051 g,
0.257 mmol) and NEt3 (6 mL, 43 mmol) in 15 mL of
CH2Cl2 at 0 ꢁC. The mixture was stirred for 1 h, and TlBF4
(0.050 g, 0.626 mmol) was added. The solution that resulted
was filtered off and evaporated to dryness. The purple resi-
due was washed with diethyl ether and re-crystallized in
CH2Cl2/hexane to obtain 5 as a purple solid. Yield:
0.025 g, 60%. dP (101 MHz; CDCl3): 41.4. dH (250 MHz;
CDCl3): 8.38 (s, CH@N), 8.25 (d, H1), 8.20–6.5 (m, H2–8),
7.33 (m, pyrl), 6.27 (m, pyrl). IR: mmax/cmꢀ1 3100–3033w
(CH), 1581m (C@N), 1488, 1454m (C@C), 1186s (P@O),
1078–1038s (P–N–C), 754s (CH). MS (MALDI DTH-
THF): m/z 483.3 [M]+. Anal. Calc. for (C20H17N4O2PPd):
C, 49.76; H, 3.55; N, 11.60. Found C, 49.83; H, 3.40; N,
11.47%.
CHN); 3.04 (2H, m, CH2); 1.94 (3H, s, CH3). IR mmax
/
cmꢀ1: 3120 w (CH), 2966m (CH), 1723m (C@O), 1602m
(C@N), 1481, 1461m (C@C), 1259s (C–N), 1065vs (P–N–
C), 1020m (P–O), 803s (CH). MS ESI(+): m/z = 523.0
[MꢀCl]+. Anal. Calc. for (C23H22ClN4O2PPd): C, 49.39;
H, 3.96; N, 10.11. Found C, 49.20; H, 3.87; N, 9.82%.
4.9. X-ray structure determination of 5
4.6. Synthesis of [PdCl2(j2-NN0OH)]
Crystallographic and experimental details of the crystal
structure determinations are given in Table 2. A suitable
crystal of complex 5 was covered with mineral oil and
mounted in the N2 stream of a Bruker-Nonius Kappa
CCD diffractometer and data were collected using graph-
To a stirred solution of [PdCl2(COD)] (0.040 g, 0.14
mmol) in 50 mL of tetrahydrofuran at room temperature
was added the ligand HNN0O (0.028 g, 0.14 mmol) and
the mixture was stirred for 2 h. The brown solid obtained
was filtered off and dried under vacuum. Yield: 0.050 g,
95%. dH (250 MHz; DMSO-d6): 10.03 (1H, br s, OH);
9.04 (1H, d, J = 5.6 Hz, H1); 8.70 (1H, s, CH@N); 8.38
(1H, t, J = 7.7 Hz, H3); 8.18 (1H, d, J = 7.6 Hz, H4); 7.93
(1H, d, J ꢂ 6.8 Hz, H2); 7.15 (2H, m, H5, H6); 6.89 (1H,
˚
ite-monochromated Mo Ka radiation (k = 0.71073 A).
Data collections were performed at low temperature
150 K with an exposure time of 6 s per frame (13 sets;
1274 frames). Raw data were corrected for Lorenz and
polarization effects. The structure was solved by direct
methods, completed by the subsequent difference Fourier
techniques and refined by full-matrix least-squares on F2
(SHELXL-97) [16]. Anisotropic thermal parameters were used
in the last cycles of refinement for the non-hydrogen atoms.
The hydrogen atoms were included from geometrical calcu-
lations and refined using a riding model. All the calcula-
tions were made using the WinGX system [17].
d, J = 8.5 Hz, H8); 6.81 (1H, t, J = 7.6 Hz, H7). IR: mmax
/
cmꢀ1 3262vs (O–H), 3050w (CH), 1594m (C@N), 1505,
1456m (C@C), 764s (CH).
4.7. Synthesis of [PdCl(j3-NN0O)] (6)
To a solution of compound [PdCl2(g2-NN0OH)] (0.147
g, 0.39 mmol) in 30 mL of tetrahydrofuran was added
250 lL of n-BuLi 1.6 M (0.40 mmol) and the mixture was
stirred 1 h at room temperature. The purple solid obtained
was filtered off and dried under vacuum. Yield: 0.090 g,
4.10. X-ray structure determination of 7
A prismatic crystal of 7 was selected and mounted
on a MAR345 diffractometer with image plate detector.