Table 2 Calculated NBO compositions of the U−C natural orbitals in the complexes 2, 4, and 6

From: Double dative bond between divalent carbon(0) and uranium

 

σ-bond

π-bond

 

C%

U%

C 2s:2p

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

C%

U%

C 2s:2p

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

2

83

17

33:67

9:0:52:39

91

9

0:100

0:0:54:46

4

83

17

34:66

11:0:50:39

91

9

0:100

0:0:53:47

6

84

16

33:67

11:0:47:42

89

11

0:100

0:0:55:45