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34250757219
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2 = 0.2170 (all data); ...
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2) contain the supplementary crystallographic data for this paper. These data can be obtained free of chatge from the Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_ request/cif.
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34250745332
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The next-largest Li-C distances in an nBuLi unit are found in the nBuLi hexamer.
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The next-largest Li-C distances in an nBuLi unit are found in the nBuLi hexamer.
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40
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34250758910
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34250755048
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Gaussian 03 (Revision B.04), M. J. Frisch et al., see the Supporting Information
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Gaussian 03 (Revision B.04), M. J. Frisch et al., see the Supporting Information
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49
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34250771717
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In addition to both of the C1symmetric transition states TS-3 and TS-4 (two simultaneous deprotonations, we also calculated the energies (SCF) of the corresponding C1, symmetric transition states TS-3-C1 and TS-4-C1 (one deprotonation, which differ only slightly from the half barriers for TS-3 and TS-4 see the Supporting Information, Because the size of the molecule only allowed a frequency calculation for the Ci-symmetric transition states, these values are given and discussed
-
i-symmetric transition states, these values are given and discussed.
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50
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34250700113
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-1 too high for the description of the experimental observations in solution, but this deviation is within the expected error of a calculation of the energies of stationary points of polar alkyl metal compounds by the B3LYP/ 6-31 + G method.
-
-1 too high for the description of the experimental observations in solution, but this deviation is within the expected error of a calculation of the energies of stationary points of polar alkyl metal compounds by the B3LYP/ 6-31 + G method.
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