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