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 |