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Table 1 Coordination numbers, interatomic distances (in Ã…) and aqueous free energies (G in Hartrees/molecule) of inorganic aqueous U species.

From: Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

Model

CN

U=O

U-O(H2)

U-OH

G

  

Aqueous Uranium

       

UO2H2O6•14(H2O)

7

1.79

2.44

-----

-1730.2813

  

"(6-311+G(d,p))

7

1.77

2.47

-----

-----

  

UO2OHH2O5•14(H2O)

7

1.80

2.44

2.19

-1729.8137

  

UO2OH2H2O4•14(H2O)

7

1.83

2.43

2.23

-1729.3376

  

U(V)O2H2O6•14(H2O)

7

1.87

2.52

-----

-1730.5124

  

Expt [41]

1.76 ± 0.02

2.41 ± 0.02

-----

-----

   

U(IV)H2O8•22(H2O) singlet

8

-----

2.42

-----

-2343.7790*

  

U(IV)H2O9•21(H2O) triplet

9

-----

2.47

-----

-2343.8518

  

Expt [41]

-----

2.41 ± 0.02

-----

-----

   

Carbonates

       
 

CN

U=O

U-O(H 2 )

U-O(C)

U---C

U-Ca

G

UO2H2O2(CO3)2•28(H2O)

       

-trans

8

1.80

2.63

2.47

2.93

-----

-3022.6274

-cis

8

1.80

2.62

2.46

2.94

-----

-3022.6241

UO2H2O2(CO3)2•28(H2O)

       

6-31+G(d,p) -trans

8

1.80

2.66

2.47

2.94

-----

-3023.6182

6-31+G(d,p) -cis

8

1.79

2.67

2.47

2.93

-----

-3023.6268

Expt [42]

11

1.80

-----

2.43

2.88

-----

-----

    

4.17 (distal)

   

UO2(CO3)3•28(H2O)

8

1.82

-----

2.50

2.95

-----

-3133.8283

    

4.20 (distal)

   

UO2(CO3)3•28(H2O)

8

1.82

-----

2.52

2.97

-----

-3134.8247

6-31+G(d,p)

   

4.23 (distal)

   

Expt [43]

8

1.80

-----

2.43

2.89

-----

-----

    

4.13 (distal)

   

Expt [49]

8

1.81

-----

2.44

2.90

-----

-----

Expt [50]

8

1.81

-----

2.44

2.92

-----

-----

    

4.23 (distal)

   

UVO2(CO3)3•28(H2O)

8

1.89

-----

2.61

3.05

-----

-3134.0109

    

4.30 (distal)

   

Expt [43]

8

1.90

-----

2.50

2.94

-----

-----

Expt [44]

8

1.94

-----

2.47

2.90

-----

-----

Expt [50]

8

1.91

-----

2.50

2.93

----

-----

Ca2UO2(CO3)3•28(H2O)A

8

1.84

-----

2.46

2.93

3.68

-4488.8621

Ca2UO2(CO3)3•28(H2O)B

8

1.81

-----

2.49

2.95

4.05

-4488.9081

Expt [45]

8

1.78

-----

2.43

2.86

4.07

-----

Phosphate

       
 

CN

U=O

U-O(H 2 )

U-O(P)

U---P

G

 

UO2PO4•30(H2O)

7

1.80

2.49*

2.40

3.10

-3443.3837

 

UO2HPO4•30(H2O) mono

--

-----

-----

-----

-----

-3520.2502§

 

UO2HPO4•30(H2O) bi

7

1.79

2.48

2.445

3.09

-3520.6344

 

UO2(HPO4)2•33(H2O) bi

7

1.80

2.45

2.50

3.11

-4163.0025

 

" mono**

"

"

"

2.22

3.78

"

 

UO2(HPO4)2•33(H2O) bi

8

1.79

2.49

2.55

3.18

-4163.0409

 

" bi#

8

1.80

2.58

2.52

3.16

-4163.0190

 

UO2H2PO4•30(H2O) mono

7

1.78

2.51

2.28

3.64

-3520.2679

 

" bi

7

1.79

2.46

2.46

3.11

-3520.2712

 

Expt [46]

6

1.78

2.49

2.30

3.16

-----

 
  1. * – One U-OH2 deprotonated to form a U-OH at 2.28 Å and a H3O+ in the solvation sphere
  2. § – No frequency analysis was performed for this unstable configuration.
  3. ** – The UO2(HPO4)2 complex has one HPO42- group attached in a bidentate configuration and the second in a monodentate configuration. This entry accounts for the U-O(P) and U---P distances in the monodentate HPO42- ligand.
  4. # – Second configuration with O atoms of HPO42- bonded to UO22+ in parallel rather than perpendicular as in the lower energy configuration
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BMC Chemistry

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