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As the free energy calculations at the ab initio level for large and flexible molecules are not very accurate, uncertainties in calculating free energies may cause the free energy of the transition state to be slightly lower than the free energy of the intermediate for the reactions with a flat potential energy surface. For example, see, Therefore, our discussion in the text is mainly based on the potential energy profiles but not on the free energies. The free energies are presented in brackets for reference
-
As the free energy calculations at the ab initio level for large and flexible molecules are not very accurate, uncertainties in calculating free energies may cause the free energy of the transition state to be slightly lower than the free energy of the intermediate for the reactions with a flat potential energy surface. For example, see, L. Zhao, H. Li, G. Lu, F. Huang, C. Zhang, Z.-X. Wang, Dalton Trans. 2011, 40, 1929-1937. Therefore, our discussion in the text is mainly based on the potential energy profiles but not on the free energies. The free energies are presented in brackets for reference.
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83755171567
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Crystallographic data for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Center: CCDC 832936 (3-a) and 832937 (3-b) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre at.
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55
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83755181573
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note
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3 moiety of the Et groups. The shortest F-H distance is 2.52 Ã, slightly smaller than the sum of the van der Waals radii of hydrogen (1.20 Ã) and fluorine atoms (1.47 Ã).
-
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56
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34249077037
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A low energy barrier is also suggested for the deprotonation step in heterolytic hydrogen activation mediated by transition metals. For example, see
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A low energy barrier is also suggested for the deprotonation step in heterolytic hydrogen activation mediated by transition metals. For example, see, M. G. Basallote, M. Besora, C. E. Castillo, M. G. Fernández-Trujillo, A. Lledõs, F. Maseras, M. A. Mánez, J. Am. Chem. Soc. 2007, 129, 6608-6618.
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