Table 1 Metal-oxygen distances r(M-O) (in Å) and QTAIM metrics (in atomic units (a.u.)) for M(OAr)4 (M = Th, U, Np) as a function of pressure

From: Covalent bond shortening and distortion induced by pressurization of thorium, uranium, and neptunium tetrakis aryloxides

M

Pressure/GPa

r(M-O)/Å

Δr/Å

ρBCP

−(G/V)BCP

δ(M-O)

Th

Ambient

2.186 (2)

 

0.102

0.787

0.666

2.88 GPa

2.175 (3)

−0.011

0.106

0.774

0.685

4.30 GPa

2.055 (19)

−0.131

0.136

0.729

0.771

U

Ambient

2.145 (2)

 

0.108

0.797

0.734

2.85 GPa

2.117 (5)

−0.028

0.116

0.781

0.768

3.88 GPa

2.077 (13)

−0.067

0.127

0.762

0.802

Np

Ambient

2.119 (3)

 

0.114

0.791

0.769

1.55 GPa

2.108 (11)

−0.011

0.120

0.783

0.789

2.38 GPa

2.054 (8)

−0.065

0.137

0.763

0.842

  1. Δr the change in the M-O distance relative to ambient pressure.
  2. Data for all pressure are all systems shown in the Supplementary Information (Table 9 and Fig. 14).
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