Predicting stability constants for uranyl complexes using density functional theory
S Vukovic, BP Hay, VS Bryantsev - Inorganic chemistry, 2015 - ACS Publications
The ability to predict the equilibrium constants for the formation of 1: 1 uranyl/ligand
complexes (log K 1 values) provides the essential foundation for the rational design of …
complexes (log K 1 values) provides the essential foundation for the rational design of …
Molecular oxides of high-valent actinides
A Kovács - Structural Chemistry, 2020 - Springer
The past decade has been very productive in the field of actinide (An) oxides containing
high-valent An. Novel gas-phase experimental and an impressive number of theoretical …
high-valent An. Novel gas-phase experimental and an impressive number of theoretical …
Understanding the interactions of neptunium and plutonium ions with graphene oxide: scalar-relativistic DFT investigations
Due to the vast application potential of graphene oxide (GO)-based materials in nuclear
waste processing, it is of pivotal importance to investigate the interaction mechanisms …
waste processing, it is of pivotal importance to investigate the interaction mechanisms …
Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4
Electric field gradient (EFG) tensors in the equatorial plane of the linear UO22+ ion have
been measured by nuclear magnetic resonance (NMR) and nuclear quadrupole resonance …
been measured by nuclear magnetic resonance (NMR) and nuclear quadrupole resonance …
Unusual Actinyl Complexes with a Redox-Active N, S-Donor Ligand
Understanding the fundamental chemistry of soft N, S-donor ligands with actinides across
the series is critical for separation science toward sustainable nuclear energy. This task is …
the series is critical for separation science toward sustainable nuclear energy. This task is …
Activation of carbon dioxide by a terminal uranium–nitrogen bond in the gas-phase: a demonstration of the principle of microscopic reversibility
PD Dau, PB Armentrout, MC Michelini… - Physical Chemistry …, 2016 - pubs.rsc.org
Activation of CO2 is demonstrated by its spontaneous dissociative reaction with the gas-
phase anion complex NUOCl2−, which can be considered as NUO+ coordinated by two …
phase anion complex NUOCl2−, which can be considered as NUO+ coordinated by two …
Development and application of effective pairwise potentials for UO 2 n+, NpO 2 n+, PuO 2 n+, and AmO 2 n+ (n= 1, 2) ions with water
Intra-and intermolecular force field parameters for the interaction of actinyl ions (AnO2n+,
where, An= U, Np, Pu, Am and n= 1, 2) with water have been developed using quantum …
where, An= U, Np, Pu, Am and n= 1, 2) with water have been developed using quantum …
Computational study of actinyl ion complexation with dipyriamethyrin macrocyclic ligands
E Varathan, Y Gao… - The Journal of Physical …, 2021 - ACS Publications
Relativistic density functional theory has been employed to characterize [AnO2 (L)] 0/-1
complexes, where An= U, Np, Pu, and Am, and L is the recently reported hexa-aza porphyrin …
complexes, where An= U, Np, Pu, and Am, and L is the recently reported hexa-aza porphyrin …
Formation of Bare UO22+ and NUO+ by Fragmentation of Gas-Phase Uranyl–Acetonitrile Complexes
MJ Van Stipdonk, MC Michelini, A Plaviak… - The Journal of …, 2014 - ACS Publications
In a prior study [Van Stipdonk; et al. J. Phys. Chem. A 2006, 110, 959− 970], electrospray
ionization (ESI) was used to generate doubly charged complex ions composed of the uranyl …
ionization (ESI) was used to generate doubly charged complex ions composed of the uranyl …
On the origins of faster oxo exchange for uranyl (V) versus plutonyl (V)
D Rios, M del Carmen Michelini… - Journal of the …, 2012 - ACS Publications
Activation of uranyl (V) oxo bonds in the gas phase is demonstrated by reaction of U16O2+
with H218O to produce U16O18O+ and U18O2+. In contrast, neptunyl (V) and plutonyl (V) …
with H218O to produce U16O18O+ and U18O2+. In contrast, neptunyl (V) and plutonyl (V) …