Table 1 Theoretically calculated and experimental stability constants (log β) of uranyl complexes with H2BHT and H3IDO ligands

From: Siderophore-inspired chelator hijacks uranium from aqueous medium

Aqueous Species, Reaction

log βtheor a

log βexpt b

Bis-(hydroxylamino)-1,3,5-triazine (H2BHT) ligand

  

 UO22+ + BHT2− ⇌ UO2(BHT)

20.3

17.47 ± 0.27

 UO22+ − H+ + BHT2− ⇌ UO2(BHT)(OH)−

n.a.d

7 ± 1 (est.)e

 UO22+ + H+ + BHT2− ⇌ UO2(HBHT)+

21.6

19.9 ± 2.5

 UO22+ + 2BHT2− ⇌ UO2(BHT)22−

30.5

26.7 ± 0.56

 UO22+ + H+ + 2BHT2− ⇌ UO2(HBHT)(BHT)−

36.4

33.4 ± 0.50

 UO22+ + 2 H+ + 2BHT2− ⇌ UO2(HBHT)2

41.9

37.8 ± 2

Glutaroimide-dioxime (H3IDO) ligandc

  

 UO22+ + HIDO2− ⇌ UO2(HIDO)

19.9

17.8 ± 1.1

 UO22+ + H+ + HIDO2− ⇌ UO2(H2IDO)+

25.3

22.7 ± 1.3

 UO22+ + 2 HIDO2− ⇌ UO2(HIDO)22−

29.5

27.5 ± 2.3

 UO22+ + H+ + 2HIDO2− ⇌ UO2(H2IDO)(HIDO)−

35.2

36.8 ± 2.1

 UO22+ + 2H+ + 2HIDO2− ⇌ UO2(H2IDO)2

45.0

43.0 ± 1.1

  1. aCalculated at 25 °C and I = 0
  2. bObtained at 25 °C and I = 0.5 M
  3. cExperimental (25 °C, I = 0.5 M) and computational (25 °C, I = 0) data are taken from our past works35,38
  4. dn.a.—no available value
  5. eest.—estimated value based on speciation modeling
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