Table 2 Comparison of computed NBO data for a selection of structurally related actinide-pnictide complexes.

From: Triamidoamine thorium-arsenic complexes with parent arsenide, arsinidiide and arsenido structural motifs

Entry †

NBO σ-component *

NBO π-component *

 
 

%An ‡

%E §

An 7s:7p:6d:5f

%An ‡

%E §

An 7s:7p:6d:5f

2

8

92

18:2:46:34

—

—

—

I

13

87

3:2:47:48

—

—

—

3

9

91

8:0:48:44

9

91

0:0:37:63

II

17

83

1:0:48:51

22

78

0:1:36:63

III

8

92

12:2:38:48

—

—

—

IV

13

87

2:2:51:45

—

—

—

V

12

88

4:0:44:52

14

86

0:1:54:45

VI

24

76

0:0:20:80

0:1:30:69

  
  1. *Natural Bond Orbital (NBO) analyses; the electron occupancies of these orbitals are ≥97%.
  2. †Molecules geometry optimized without symmetry constraints at the restricted or unrestricted LDA VWN BP TZP/ZORA level.
  3. ‡An=thorium or uranium.
  4. §E=P or As.
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