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2], has been synthesized: Wiberg, N.; Niedermayer, W.; Fischer, G.; Nöth, H.; Suter, M. Eur. J. Inorg. Chem. 2002, 1066.
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6444222774
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note
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2], 29.0 (Si-Fe).
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22
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6444225517
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note
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w = 0.118 for all data, 6983 unique reflections. For the details of the X-ray analysis of 1E and 1Z, see the Supporting Information.
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24
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0003426786
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Rappoport, Z., Apeloig, Y., Eds.; John Wiley & Sons: New York, Chapter 5
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6444229365
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note
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For discussion on the bonding nature of the disilene-transition metal complexes, see ref 6 and references therein.
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0004133516
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Gaussian, Inc.: Pittsburgh, PA
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998. The calculations were performed at the B3LYP/B2//B3LYP/B1 level. B1: 6-31G(d) for Si, Cl, C, and H and LanL2DZ for Fe. B2: 6-311G(d) for Si, 6-31G(d) for Cl, C, and H, and LanL2DZ for Fe. For the calculation details, see the Supporting Information.
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Gaussian 98, Revision A.7
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Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
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more..
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0001461661
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-1 (ΔG≠, 303 K): Kira, M.; Ohya, S.; Iwamoto, T.; Ichinohe, M.; Kabuto, C. Organometallics 2000, 19, 1817.
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6444233901
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note
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-1, suggesting that the process (3) will be improbable even if the solvation is taken into account. To elucidate the detailed mechanisms, more sophisticated calculations including a search for the transition states will be required. Details of the present calculations are given in the Supporting Information.
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