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6, 17, was synthesized by Mezzetti and co-workers. These authors have kindly provided the X-ray data used in the DFT calculations. A manuscript from these authors concerning related compounds has been submitted to Organometallics.
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6, 17, was synthesized by Mezzetti and co-workers. These authors have kindly provided the X-ray data used in the DFT calculations. A manuscript from these authors concerning related compounds has been submitted to Organometallics.
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1. The latter phenomenon is known as thermal decoupling.
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1. The latter phenomenon is known as thermal decoupling.
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29
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For the salt containing the biphenol-based ligand, 2, this sequence is reversed.
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For the salt containing the biphenol-based ligand, 2, this sequence is reversed.
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30
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47949122036
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This is not a trivial choice since, at lower temperatures, one begins to observe restricted rotation around the various C-C and, for the SimplePhos, 3, P-C bonds, with the resultant loss of resolution and spectral clarity. At higher temperatures, the dynamics of olefin exchange dominate. Consequently, the temperatures indicated represent the most reasonable compromise possible. On the basis of the observed temperature-dependent line shapes we estimate an activation energy of ca 10-13 kcal mol-1
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C is in the range 45-55 ppm.
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