Understanding covalency in molecular f-block compounds from the synergy of spectroscopy and quantum chemistry

N Kaltsoyannis, A Kerridge - Nature Reviews Chemistry, 2024 - nature.com
One of the most intensely studied areas of f-block chemistry is the nature of the bonds
between the f-element and another species, and in particular the role played by covalency …

31P Nuclear Magnetic Resonance Spectroscopy as a Probe of Thorium–Phosphorus Bond Covalency: Correlating Phosphorus Chemical Shift to Metal–Phosphorus …

J Du, J Hurd, JA Seed, G Balázs… - Journal of the …, 2023 - ACS Publications
We report the use of solution and solid-state 31P Nuclear Magnetic Resonance (NMR)
spectroscopy combined with Density Functional Theory calculations to benchmark the …

Transuranic computational chemistry

N Kaltsoyannis - Chemistry–A European Journal, 2018 - Wiley Online Library
Recent developments in the chemistry of the transuranic elements are surveyed, with
particular emphasis on computational contributions. Examples are drawn from molecular …

Energy-degeneracy-driven covalency in actinide bonding

J Su, ER Batista, KS Boland, SE Bone… - Journal of the …, 2018 - ACS Publications
Evaluating the nature of chemical bonding for actinide elements represents one of the most
important and long-standing problems in actinide science. We directly address this …

Exceptional uranium(VI)-nitride triple bond covalency from 15N nuclear magnetic resonance spectroscopy and quantum chemical analysis

J Du, JA Seed, VEJ Berryman, N Kaltsoyannis… - Nature …, 2021 - nature.com
Determining the nature and extent of covalency of early actinide chemical bonding is a
fundamentally important challenge. Recently, X-ray absorption, electron paramagnetic, and …

Ab initio ligand-field theory analysis and covalency trends in actinide and lanthanide free ions and octahedral complexes

J Jung, M Atanasov, F Neese - Inorganic Chemistry, 2017 - ACS Publications
Actinide chemistry is gaining increased focus in modern research, particularly in the fields of
energy research and molecular magnetism. However, the structure–function and structure …

The chemical and physical properties of tetravalent lanthanides: Pr, Nd, Tb, and Dy

TP Gompa, A Ramanathan, NT Rice… - Dalton Transactions, 2020 - pubs.rsc.org
The fundamental redox chemistry and valence electronic structure of the lanthanides in
molecular complexes and extended solids continues to be a fertile area of research. The …

Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond

S Knecht, HJA Jensen, T Saue - Nature chemistry, 2019 - nature.com
Understanding the bonding, reactivity and electronic structure of actinides is lagging behind
that of the rest of the periodic table. This can be partly explained by the challenges that one …

Computation-aided development of next-generation extractants for trivalent actinide and lanthanide separation

X Yang, D Fang, L Chen, Y Liu, S Wang, L Xu, A Zhang… - JACS Au, 2024 - ACS Publications
The chemical similarities between trivalent actinides [An (III)] and lanthanides [Ln (III)]
present a significant challenge in differentiating and separating them, which is a key step …

Co-crystallization of plutonium (III) and plutonium (IV) diglycolamides with Pu (III) and Pu (IV) hexanitrato anions: a route to redox variants of [puIII, IV (DGA) 3][puIII, IV …

BM Rotermund, JM Sperling, GP Horne… - Inorganic …, 2023 - ACS Publications
N, N, N′, N'-tetramethyl diglycolamide (TMDGA), a methylated variant of the diglycolamide
extractants being proposed as curium holdback reagents in advanced used nuclear fuel …