Table 1 Calculated and experimentally derived geometric parameters of UCU groups

From: A diuranium carbide cluster stabilized inside a C80 fullerene cage

Geometric parameter

Calc.a UCU@(3I)2 (molecule)

Calc.a UCU@(C7H7)2 (molecule)

Calc.a UCU@Ih(7)-C80 (molecule)

Exptl.b UCU@Ih(7)-C80 •[NiII-OEP] (crystal)

U–C /Å

2.024

2.074

2.022

2.033/2.028

U∙∙∙U /Å

3.918

4.118

3.917

3.849

Ligand→U /Å

2.33c

2.52–2.55

2.47–2.51

2.47–2.54

U–C–U / o

150.9

166.1

151.3

142.8

Fullerene C–C /Å

—

—

100 × 1.43 ± 0.01

110 × 1.43 ± 0.03

‘π-Donating’ C–C /Å

—

14 × 1.43 ± 0.01

20 × 1.46 ± 0.01

10 × 1.48 ± 0.01

  1. aFrom scalar relativistic ZORA Kohn–Sham PBE VTZp approaches
  2. bFrom crystal structure analysis by X-ray diffraction
  3. cFor comparison of I−U with C−U, we have subtracted the I–C bond-radii difference of 0.55 Å from the actual I–U distance
Back to article page