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The formal bond order is assigned on the basis that five singly occupied Orbitals from each Cr participate in the bonding. However, the effective bond order is smaller than 5 because of the interaction of metal-metal bonding and antibonding orbitale and has been calculated to be 3.52 for the model complex PhCrCrPh at the CASSPT2 level of theory.
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The formal bond order is assigned on the basis that five singly occupied Orbitals from each Cr participate in the bonding. However, the effective bond order is smaller than 5 because of the interaction of metal-metal bonding and antibonding orbitale and has been calculated to be 3.52 for the model complex PhCrCrPh at the CASSPT2 level of theory.
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Note that the C(ortho)-C(ipso)-Cr angles are very similar, but not identical, in the optimized PhCrCrPh model; such an effect could be associated with an agostic Cr-H interaction
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Note that the C(ortho)-C(ipso)-Cr angles are very similar, but not identical, in the optimized PhCrCrPh model; such an effect could be associated with an agostic Cr-H interaction.
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66
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38149021020
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Compare the respective values in the crystal structure of 1: C2-C1-Cr1 = 114.34(7)°; C2-C1-Cr1 = 131.74(7)°.
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Compare the respective values in the crystal structure of 1: C2-C1-Cr1 = 114.34(7)°; C2-C1-Cr1 = 131.74(7)°.
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67
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38149050941
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iPr group are 2.559-2.797 Å, while the sum of the van der Waals radii of C and H is 3.1 Å. Compare: Wibert, N. Holleman-Wiberg: Lehrbuch der Anorganischen Chemie, 101st ed.; Walter de Gruyter: Berlin, 1995.
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iPr group are 2.559-2.797 Å, while the sum of the van der Waals radii of C and H is 3.1 Å. Compare: Wibert, N. Holleman-Wiberg: Lehrbuch der Anorganischen Chemie, 101st ed.; Walter de Gruyter: Berlin, 1995.
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The Cr-O distances of 88 Cr-THF complexes in the Cambridge Crystal Structure Database (version 5.27, Aug 2006) range from 1.994 to 2.449 Å, with a median of 2.097 Å.
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The Cr-O distances of 88 Cr-THF complexes in the Cambridge Crystal Structure Database (version 5.27, Aug 2006) range from 1.994 to 2.449 Å, with a median of 2.097 Å.
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74
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38149000465
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3 complexes in the Cambridge Crystal Structure Database (version 5.27, Aug 2006) range from 2.288 to 2.525 Å, with a median of 2.383 Å.
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3 complexes in the Cambridge Crystal Structure Database (version 5.27, Aug 2006) range from 2.288 to 2.525 Å, with a median of 2.383 Å.
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76
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34447127017
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Monillas, W. H.; Yap, G. P. A.; MacAdams, L. A.; Theopold, K. H. J. Am. Chem. Soc. 2007, 129, 8090.
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(2007)
J. Am. Chem. Soc
, vol.129
, pp. 8090
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Monillas, W.H.1
Yap, G.P.A.2
MacAdams, L.A.3
Theopold, K.H.4
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77
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34447122104
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Tsai, Y.-C.; Wang, P.-Y.; Chen, S.-A. J. Am. Chem. Soc. 2007, 129, 8066.
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(2007)
J. Am. Chem. Soc
, vol.129
, pp. 8066
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Tsai, Y.-C.1
Wang, P.-Y.2
Chen, S.-A.3
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80
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4344702926
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Mani, G.; Gabbaï, F. P. Angew. Chem., Int. Ed. 2004, 43, 2263.
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(2004)
Angew. Chem., Int. Ed
, vol.43
, pp. 2263
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Mani, G.1
Gabbaï, F.P.2
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81
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38149050189
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2 ligand were located on the Fourier difference map and refined freely for both crystallographically independent molecules in the X-ray crystal structure of 8.
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2 ligand were located on the Fourier difference map and refined freely for both crystallographically independent molecules in the X-ray crystal structure of 8.
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