Table 1 Selected QTAIM parameters for L2Ti=CH2, TiLu2C@Ih-C80, and other EMFs*.

From: Endohedral fullerene with μ3-carbido ligand and titanium-carbon double bond stabilized inside a carbon cage

Molecule

Bond

d M–C/N

q (M)

q (C/N)

δ(M,C/N)

δ(M,C80/L2)

Cp2Ti=CH2

Ti=C

1.951

1.64

−0.65

1.34

2.47

F2Ti=CH2

Ti=C

1.861

1.89

−0.73

1.68

1.61

Cl2Ti=CH2

Ti=C

1.849

1.71

−0.71

1.71

1.72

TiLu2C@Ih-C80

Ti=C

1.836

1.66

−1.79

1.49

2.37

 

Lu–C

2.178

1.83

−1.79

0.73

1.83

Ti2C2@D3h-C78

Ti–C

1.976

1.69

−0.57

0.71

3.29

TiLu2N@Ih-C80

Ti–N

1.870

1.66

−1.70

1.02

2.63

 

Lu–N

2.147

1.90

−1.70

0.65

1.88

Lu2ScN@Ih-C80

Sc–N

1.945

1.74

−1.75

0.81

1.78

 

Lu–N

2.104

1.89

−1.75

0.73

1.86

  1. EMF, endohedral metallofullerene; QTAIM, Quantum Theory of Atoms in Molecules.
  2. *dM–C/N denotes DFT-optimized distance between the metal atom (M) and methylene carbon atom or central C or N atom in EMFs; q—Bader charge; δ(M,C/N)—delocalization index between metal atom and methylene carbon atom or central C or N atom in EMF; δ(M,C80/L2)—QTAIM-derived metal-cage bond order (in L2Ti=CH2 species, ‘cage’ denotes net contribution of two ligands).
Back to article page