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Beilstein J. Org. Chem. 2015, 11, 2727–2736, doi:10.3762/bjoc.11.294
Graphical Abstract
Scheme 1: Schematic view of the calculated carbenes 1–15.
Figure 1: Optimized geometries of carbenes 1–15 at the BP86/def2-TZVPP level of theory. Bond lengths and angl...
Figure 2: Frontier orbitals (BP86/def2-TZVPP) and eigenvalues (in eV) of the carbenes 1–15. The isosurfaces w...
Scheme 2: Schematic view of the major orbital interactions between a carbon atom in the 3P electronic ground ...
Figure 3: Plot of deformation densities ∆ρ of the pairwise orbital interactions between C(3P) and N(Me)HC=CHN...
Figure 4: Plot of the ΔEπ values against NBO pπ occupation for the NHC family 1–15.