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note
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Statistical analysis of the C-C bond distances in transition metal ethyl compounds based on 107 X-ray structures in the Cambridge Structural Database 5.10 (ref 7a) yields an average of 147.5 pm. These bond distances may, however, suffer from systematic shortening due to polarisation effects.
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See, for example: McKean, D. C. Chem. Soc. Rev. 1978, 7, 399-422; Croat. Chem. Acta 1988, 61, 447-461; Int. J. Chem. Kinet. 1989, 21, 445-464.
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2 on the basis of SCF and LDF-DFT calculations. For further information, see: (a) Endo, J.; Koga, N.; Morokuma, K. Organometallics 1993, 12, 2777-2787. (b) Munakata, H.; Ebisawa, Y.; Takashima, Y.; Wrinn, M. C.; Scheiner, A. C.; Newsam, J. M. Catal. Today 1995, 23, 402-408. (c) Koga, N.; Obara, S.; Morokuma, K. J. Am. Chem. Soc. 1984, 106, 4625-4626.
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2 on the basis of SCF and LDF-DFT calculations. For further information, see: (a) Endo, J.; Koga, N.; Morokuma, K. Organometallics 1993, 12, 2777-2787. (b) Munakata, H.; Ebisawa, Y.; Takashima, Y.; Wrinn, M. C.; Scheiner, A. C.; Newsam, J. M. Catal. Today 1995, 23, 402-408. (c) Koga, N.; Obara, S.; Morokuma, K. J. Am. Chem. Soc. 1984, 106, 4625-4626.
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0001443374
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2 on the basis of SCF and LDF-DFT calculations. For further information, see: (a) Endo, J.; Koga, N.; Morokuma, K. Organometallics 1993, 12, 2777-2787. (b) Munakata, H.; Ebisawa, Y.; Takashima, Y.; Wrinn, M. C.; Scheiner, A. C.; Newsam, J. M. Catal. Today 1995, 23, 402-408. (c) Koga, N.; Obara, S.; Morokuma, K. J. Am. Chem. Soc. 1984, 106, 4625-4626.
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Reference 2, pp 259-260
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Reference 2, pp 259-260.
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46
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2-: Demolliens, A.; Jean, Y.; Eisenstein, O. Organometallics 1986, 5, 1457-1464.
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7144229501
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note
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2 is extremely flat, and so we should add two cautionary notes. First, even small changes in the computational approach could have a large effect on the optimal value of the TiCC angle. Second, the shape of the barrier to methyl group rotation might be significantly changed, particularlarly in the range from τ = 40 to 60°.
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48
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7144233455
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Reference 2, pp 396-401
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(a) Reference 2, pp 396-401.
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50
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7144223527
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note
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s model of 7 with the ethyl group locked in the eclipsed conformation and obtained geometric parameters in reasonable agreement with ours; see ref 20a.
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51
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7144223548
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note
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3 has a very low frequency, however, and it is impossible to exclude the possibility that calculations at a higher level would convert the staggered model to a transition state for methyl group rotation.
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