Theoretical Investigation of the Electronic Structure and Magnetic Properties of Oxo-Bridged Uranyl(V) Dinuclear and Trinuclear Complexes

Abstract

Theoretical investigation of the electronic structure and magnetic properties of oxo-bridged uranyl(V) dinuclear and trinuclear complexes

Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study

“…More interestingly, another dinuclear U(V)−U(V) complex reported by Walensky and co-workers, 70 where the two paramagnetic U(V) centres linked by the para-benzoquinone exhibit a weak AF coupling (J = −0.6 cm -1 ). These findings are also valid for oxo-bridged complexes, 34,35 for which some of us revealed that the magnetic exchange coupling is more sensitive to changes in the U−U distance and UOU angles at core geometry than to modifications in the coordination environment around the magnetic core. Conversely, for the [{U(N t Bu) 2 (I) 2 (bpy)} 2 ] model system, Spencer et al 30 calculated at the DFT/BS level a coupling constant J of −12 cm -1 , smaller than in other para-bis(imido) diuranium(V) systems with larger U(V)−U(V) distances.…”

“…The reliability of the BS approach using Yamaguchi's formula has been discussed earlier and validated, 19,[30][31][32][33][34][35]56,57 where it was shown that computations of the magnetic coupling constants at the B3LYP level generally lead to satisfactory results and good agreement with both high-level post-HF computations and experimental findings. complexes.…”

The mechanism of Fe induced bond stability of uranyl(v)

“…The U(V) and U(VI) oxidation states tend to form short covalent axial trans dioxo bonds oen referred to as uranyl (UO 2 1+ ¼ U(V)-yl and UO 2 2+ ¼ U(VI)-yl). The electronic structure of the U(VI)-yl moiety has been the subject of intensive study, [15][16][17] but less reports are available on U(V)-yl [18][19][20][21] because uranyl(V) species are much less stable in aerobic aqueous conditions than uranyl(VI) species and their synthetic preparation is not trivial. [22][23][24] Only one natural uranium mineral, wyartite (CaU(V)(UO 2 ) 2 (CO 3 )O 4 (OH)$7H 2 O) was so far reported to contain U(V).…”

Photocrosslinking Property of Certain Synthesized Bis(arylidene)cycloalkanone based Random Copolyesters with Computational Support and their Anticancer Study

“…Density functional theory (DFT) calculations have been used for the optimization of the crosslinked polymer at BP86 [24,25] level and TZP [26][27][28][29][30] basis set using the Amsterdam Density Functional (ADF2019.105) [31] software. Frequency analysis was done for the confirmation of the optimized structures as there was no imaginary frequencies that correspond to their lowest energy conformation.…”