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Experimental details on the syntheses of the carbenes (1) are provided on the Supporting Information.
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Experimental details on the syntheses of the carbenes (1) are provided on the Supporting Information.
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20
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53249107118
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DFTcomputational calculations were carried out by employing the B3LYP functional. Geometry optimizations were carried out by employing the 6-31G* basis set for C, H, N, and O, and the LANL2DZ ECP for Cr. Single-point energy calculations on the optimized structures were conducted by employing the 6-31++ G** basis set for the C, H, N, and O and LANL2DZ for Cr. See the Supporting Information for details.
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DFTcomputational calculations were carried out by employing the B3LYP functional. Geometry optimizations were carried out by employing the 6-31G* basis set for C, H, N, and O, and the LANL2DZ ECP for Cr. Single-point energy calculations on the optimized structures were conducted by employing the 6-31++ G** basis set for the C, H, N, and O and LANL2DZ for Cr. See the Supporting Information for details.
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12444283729
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For recent examples of DFTcalculation s on Fischer carbene complexes, see: a
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53249134379
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-1 higher than that for TS(A1-A2).
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CCDC 687236 (3a) contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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CCDC 687236 (3a) contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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