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x resonances when the reaction was carried out under strictly anhydrous conditions. Complete experimental details can be found in the Supporting Information.
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x resonances when the reaction was carried out under strictly anhydrous conditions. Complete experimental details can be found in the Supporting Information.
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45
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4243539377
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Density functional calculations have been performed on complexes 1 and 2 without simplification of the ancillary ligands by using the Turbomole package (R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165-169).
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Gas-phase calculations were done with the TPSS metafunctional (J. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 2003, 91, 146401) and the SV(P) basis set of Turbomole, except for H, for which the TZ(P) basis set was applied.
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11744322674
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