S. Mom et al. / Catalysis Communications 51 (2014) 10–14
13
Fig. 4. Ferrocenyl diphosphine L9 for halogenated triaryl amine formation.
this is likely favorable for reductive elimination of triarylated amines
4.1. Synthesis and characterization of [PdCl2L9]
at palladium. In [PdCl2L9] the deformation of the ferrocene back-
bone is noticeable with a Ct1-Fe-Ct2 = 173.63(15)°, which is signif-
icantly distorted from the expected ideal angle of 180°. As shown
in the view from above, despite the steric hindrance generated at
tert-butyl groups a small torsion angle (below 32°) is observed, i.e.
P1-Ct1-Ct2-P2 = −29.93(8).
In summary we disclosed herein two new catalytic systems based on
air-stable robust di- and tridentate ferrocenyl polyphosphines L5 and
L9, which allow the coupling of aniline derivatives with chloro or
bromoarenes to form diarylamines and triarylamines functionalized
with halides. The selectivity of the reactions allows the use of mild reac-
tion conditions and short reaction times, avoiding dehalogenation of the
substrates and products. The X-ray structure characterization of the re-
lated complex [PdCl2(L9)] was also reported.
A mixture of 1,1′-bis(diisopropylphosphino)-3,3′-di-tert-butyl fer-
rocene (304 mg, 0.573 mmol) and PdCl2 (110 mg, 0.619 mmol) was
heated in refluxing THF (10 mL) for 17 h. The brown solution was
filtrated through silica, and the column washed with dichloromethane.
The solvent was evaporated from the combined organic fractions under
vacuum to give 160 mg of the complex (39%). Fractional crystallization
allows recovering pure meso complex.
1H NMR (CDCl3, rac + meso): δ(ppm) = 0.58 (dd, 6H, 3JPH = 7 Hz, i-
Pr-CH3), 0.85 (p-t, 6 H, 3JPH = 6 Hz, i-Pr-CH3), 1.11 (s, 18 H, t-Bu, minor
isomer), 1.16 (s, 18H, t-Bu, major isomer), 1.60 (m, 12 H, i-Pr-CH3), 2.87
(hept, 2H, 3JHH = 7 Hz, i-Pr-CH), 3.07 (hept, 2H, 3JHH = 7 Hz, i-Pr-CH),
4.25, 4.33, 4.38 (m, 2H each, H-Cp, major isomer), 4.15, 4.44 (m, H-Cp,
minor isomer). 31P{1H} NMR (CDCl3): δ (ppm) = 62.15 (s, 2 P-i-Pr2,
minor isomer 17%, racemic compound), 59.35 (s, 2 P-i-Pr2, major isomer
83%, meso compound). 13C NMR (CDCl3): δ (ppm) = 108.3 (s, 2C, CpC-t-
Bu, major isomer 83%), 106.8 (s, 2C, CpC-t-Bu, minor isomer 17%), 74.0
(s, 2C, CpC-Pi-Pr2), 73.4 (s, 2C, Cp-CH), 70.8 (s, 2C, Cp-CH, major iso-
mer), 69.9 (s, 2C, Cp-CH, minor isomer), 67.9 (s, 2C, Cp-CH, major iso-
mer), 67.3 (s, 2C, Cp-CH, minor isomer), 30.6 (s, 6C, t-Bu-(CH3)3,
major isomer), 30.5 (s, 6C, t-Bu-(CH3)3, minor isomer), 29.6 (s, 2C,
C(CH3)3, minor isomer), 29.4 (s, 2C, C(CH3)3, major isomer), 27.8 (m,
2C, CH-i-Pr), 27.7 (m, 2C, CH-i-Pr), 27.4, 27.2 (m, 2C each, CH-i-Pr,
minor isomer), 20.5 (s, 2C, CH3-i-Pr), 20.3 (s, 2C, CH3-i-Pr), 19.4 (s, 2C,
CH3-i-Pr), 18.9 (s, 2C, CH3-i-Pr), 20.8, 20.6, 19.10 (m, 2C each, CH3-i-Pr,
minor isomer). ESI-MS: [M − Cl]+: m/z = 671.16259, simulated =
671.16225, δ = 2.140 ppm; [M + Na]+: m/z = 729.12005, simulat-
ed = 729.12062, δ = 0.375 ppm.
3. Experimental
The reactions were carried out in oven-dried (115 °C) glassware
under an argon atmosphere using Schlenk and vacuum-line techniques.
The solvents were distilled over appropriate drying and deoxygenating
agents prior to use. Commercial aryl halides and aniline derivatives
were used without further purification. 1H, 31P and 13C NMR spectra
were recorded in CDCl3. All the ferrocenylphosphine ligands were syn-
thesized by methods reported in the literature [10–16, 35], and are
stored and weighed under air without special precautions. The
ferrocenyl ligand L5 is commercially available from STREM Chemicals
under the name HiersoPHOS-4.
Fig. 5. Ortep molecular views of palladium dichloride stabilized by the coordination of diphosphine L9 (hydrogen atoms are omitted for clarity). Selected distances (Å) and
angles (°): Fe-Ct1 = 1.663(3); Fe-Ct2 = 1.668(3); Ct1-Fe-Ct2 = 173.63(15); P1-Pd-Cl1 = 85.85(3); P2-Pd-Cl2 = 85.76(3); P1-Pd-P2 = 101.35(3); Cl1-Pd-Cl2 = 87.19(3); P1-Ct1-Ct2-
P2 = −29.93(8); and P1…P2 = 3.5318(11).