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. 2020 Sep 23;25(19):4364. doi: 10.3390/molecules25194364

Table 3.

Absolute energies and electron populations of ligand natural orbitals important for the Ti-NHC interaction.

graphic file with name molecules-25-04364-i001.jpg

Orbital a MaH2 b MbH2 McH2
C σ graphic file with name molecules-25-04364-i002.jpg Population (№ of electrons) 1.71 1.74 1.69
Energy (kcal mol−1) −136.2 −142.0 −133.3
C-N π graphic file with name molecules-25-04364-i003.jpg Population (№ of electrons) 1.85 1.86 1.90
Energy (kcal mol−1) −200.4 −200.3 −198.3
C-N π* graphic file with name molecules-25-04364-i003.jpg Population (№ of electrons) 0.49 0.45 0.42
Energy (kcal mol−1) −37.4 −37.4 −33.9

a The backbone of the NHC shown in the orbital figures is unsaturated for MaH2, benzannulated for MbH2 and saturated for McH2, see Scheme S1. b MaH2, MbH2 and McH2 are the neutral, model, OH-containing free-carbene ligands of the complexes 1a, 1b-THF and 1c.