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. Author manuscript; available in PMC: 2010 Nov 25.
Published in final edited form as: J Am Chem Soc. 2009 Nov 25;131(46):16720–16734. doi: 10.1021/ja9044357

Table 8.

Xantphos·Pd(Ph)(Br) Isomers with Selected Bond Angles and Bond Lengths.

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2a 		graphic file with name nihms157145u6.jpg
2b
Tetrahedral: ΔGrel = +12.2 kcal/mol
 Trans: ΔGrel = 0 kcal/mol
Bond Angles (deg) Bond Lengths (Å) Bond Angles (deg) Bond Lengths (Å)
P1–Pd–P3 113.3 P1–Pd 2.55 P1–Pd–P3 146.2 P1–Pd 2.38
P1–Pd–C2 102.6 C2–Pd 1.98 P1–Pd–C2 92.5 C2–Pd 2.03
C2–Pd–P3 102.7 P3–Pd 2.55 C2–Pd–P3 92.5 P3–Pd 2.38
P3–Pd–Br4 119.8 Br4–Pd 2.62 P3–Pd–Br4 91.0 Br4–Pd 2.68
Br4–Pd–P1 119.7 O5–Pd 3.17 Br4–Pd–P1 91.0
C2–Pd–Br4 92.2 C2–Pd–Br4 167.7
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2c 		graphic file with name nihms157145u8.jpg
2d
O-bound: ΔGrel = +4.0 kcal/mol
 cis: ΔGrel = +2.1 kcal/mol
Bond Angles (deg) Bond Lengths (Å) Bond Angles (deg) Bond Lengths (Å)
P3–Pd–C2 94.8 P1–Pd 3.27 P1–Pd–P3 104.9 P1–Pd 2.42
C2–Pd–Br 92.4 C2–Pd 1.99 P1–Pd–C2 89.3 C2–Pd 2.02
Br–Pd–O5 97.6 P3–Pd 2.33 C2–Pd–Br4 83.6 P3–Pd 2.64
O5–Pd–P3 76.0 Br4–Pd 2.57 P3–Pd–Br4 86.5 Br4–Pd 2.60
Br4–Pd–P3 161.2 O5–Pd 2.49 Br4–Pd–P1 155.8 O5–Pd 3.59
O5–Pd–C2 169.9 C2–Pd–P3 163.7