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. 2022 Jan 1;29(Pt 1):11–20. doi: 10.1107/S160057752101198X

Table 3. Mulliken population analysis for unoccupied MOs of the UO2(S2PR 2)2(EtOH).

Compound MO Energy (eV) % S 3p % S 3p average
UO2(S2PPh2)2(EtOH) 5f 1a −2.96 2.68 2.86
2a −2.93 3.75
3a −2.91 1.95
4a −2.90 3.04
 
6d 5a 0.32 12.11 13.15
6a 0.67 9.00
7a 0.73 13.43
8a 1.73 14.43
9a 1.86 16.78
 
{\rm{C}}_\pi^{\,\ast} 10a −1.34 9.25 2.25
11a −0.80 0.39
12a −0.77 0.62
13a −0.59 0.51
14a −0.56 0.50
 
UO2[S2P(o-CF3C6H4)2]2(EtOH) 5f 1a −3.30 1.95 2.81
2a −3.27 4.09
3a −3.25 2.48
4a −3.24 2.73
 
6d 5a −0.80 13.00 12.71
6a −0.35 21.93
7a 0.50 8.94
8a 1.45 6.29
9a 1.51 13.39
 
{\rm{C}}_\pi^{\,\ast} 10a −1.88 6.95 3.65
11a −1.85 4.78
12a −1.80 6.15
13a −1.74 5.48
14a −1.27 0.73
15a −1.26 0.80
16a −1.18 2.77
17a −1.16 1.54