Table 1 Selected computed DFT, NBO, and QTAIM data for 2, 4M, 5, and 11–14

From: Thorium-nitrogen multiple bonds provide evidence for pushing-from-below for early actinides

 

Bond lengths and indices

MDC atomic charges

NBO σ-componentf

NBO π-componentf

QTAIM parametersg

Entrya

An-Nb

BIc

Q An d

q N e

%An

%N

An s:p:d:f

%An

%N

An s:p:d:f

ρ(r)

∇2ρ(r)

H(r)

ε(r)

2

2.355

0.55

1.48

−0.7

6

94

7:1:48:44

–

–

–

0.07

0.19

−0.06

0.00

4Li

2.237

0.87

1.57

−1.02

7

93

2:1:49:48

8

92

1:2:53:44

0.11

0.19

−0.05

0.18

4Na

2.191

0.92

1.65

−1.14

8

92

2:1:49:48

10

90

1:1:57:41

0.12

0.22

−0.07

0.16

4K

2.183

1.24

1.66

−1.23

8

92

1:2:45:52

10

90

2:1:51:46

0.12

0.22

−0.07

0.17

4Rb

2.165

1.26

1.71

−1.26

8

92

1:2:44:53

10

90

2:1:51:56

0.13

0.24

−0.07

0.17

4Cs

2.161

1.29

1.72

−1.25

7

93

1:2:44:53

10

90

2:1:52:48

0.13

0.24

−0.07

0.16

5

2.311

0.54

1.51

−1.08

0

100

–

8

92

0:0:42:58

0.09

0.21

−0.04

0.33

11

1.925

2.88

1.90

−1.29

25

75

12:5:33:50

13

87

0:0:52:48

0.23

0.15

−0.23

0.25

12

1.832

2.91

1.89

−1.29

34

64

2:2:16:80

26

74

0:0:24:76

0.28

0.11

−0.34

0.16

13

1.810

2.91

3.34

−1.36

32

68

5:4:44:47

26

73

0:0:28:72

0.29

0.24

−0.27

0.01

14

1.779

2.92

3.79

−1.35

41

59

1:1:9:89

30

70

0:0:19:81

0.39

0.21

−0.30

0.06

  1. aAll molecules geometry optimised without symmetry constraints at the BP86 TZP/ZORA level
  2. bCalculated An-N distances (Å)
  3. cMayer bond indices
  4. dMDC-q charges on An metal
  5. eMDC-q charges on nitrogen
  6. fNatural Bond Orbital (NBO) analyses
  7. gQTAIM topological electron density [ρ(r)], Laplacian [∇²ρ(r)], electronic energy density [H(r)], and ellipticity [ε(r)] bond critical point data
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