How the ligand field in lanthanide coordination complexes determines magnetic susceptibility anisotropy, paramagnetic NMR shift, and relaxation behavior
Conspectus Complexes of lanthanide (III) ions are being actively studied because of their
unique ground and excited state properties and the associated optical and magnetic …
unique ground and excited state properties and the associated optical and magnetic …
Toward exact predictions of spin-phonon relaxation times: An ab initio implementation of open quantum systems theory
A Lunghi - Science Advances, 2022 - science.org
Spin-phonon coupling is the main driver of spin relaxation and decoherence in solid-state
semiconductors at finite temperature. Controlling this interaction is a central problem for …
semiconductors at finite temperature. Controlling this interaction is a central problem for …
Structure Determination and Refinement of Paramagnetic Materials by Solid-State NMR
J Koppe, AJ Pell - ACS Physical Chemistry Au, 2023 - ACS Publications
Paramagnetism in solid-state materials has long been considered an additional challenge
for structural investigations by using solid-state nuclear magnetic resonance spectroscopy …
for structural investigations by using solid-state nuclear magnetic resonance spectroscopy …
Luminescence, chiroptical, magnetic and ab initio crystal-field characterizations of an enantiopure helicoidal Yb (III) complex
The electronic structure of a chiral Yb (III)-based complex is fully determined by taking
advantage of experimental magnetic, luminescence, and chiroptical (NIR-ECD and CPL) …
advantage of experimental magnetic, luminescence, and chiroptical (NIR-ECD and CPL) …
Improvement of ab initio ligand field theory by means of multistate perturbation theory
Over the last few years, ab initio ligand field theory (AILFT) has evolved into an important
tool for the extraction of ligand field models from ab initio calculations. The inclusion of …
tool for the extraction of ligand field models from ab initio calculations. The inclusion of …
[HTML][HTML] Strengths of covalent bonds in LnO 2 determined from O K-edge XANES spectra using a Hubbard model
WW Lukens, SG Minasian, CH Booth - Chemical Science, 2023 - pubs.rsc.org
In LnO2 (Ln= Ce, Pr, and Tb), the amount of Ln 4f mixing with O 2p orbitals was determined
by O K-edge X-ray absorption near edge (XANES) spectroscopy and was similar to the …
by O K-edge X-ray absorption near edge (XANES) spectroscopy and was similar to the …
Probing the Origin of Ferro-/Antiferromagnetic Exchange Interactions in Cu (II)–4f Complexes
The mechanistic investigations between Cu (II) and the anisotropic lanthanides (Ln (III)) are
not much explored to date. This is due to the complicated energy spectrum which arises due …
not much explored to date. This is due to the complicated energy spectrum which arises due …
Computational and spectroscopic tools for the detection of bond covalency in Pu (IV) materials
Plutonium is used as a major component of new-generation nuclear fuels and of
radioisotope batteries for Mars rovers, but it is also an environmental pollutant. Plutonium …
radioisotope batteries for Mars rovers, but it is also an environmental pollutant. Plutonium …
Paramagnetic Properties of [AnIV(NO3)6]2− Complexes (An = U, Np, Pu) Probed by NMR Spectroscopy and Quantum Chemical Calculations
M Autillo, MC Illy, L Briscese, MA Islam… - Inorganic …, 2024 - ACS Publications
Actinide+ IV complexes with six nitrates [AnIV (NO3) 6] 2−(An= Th, U, Np, and Pu) have
been studied by 15N and 17O NMR spectroscopy in solution and first-principles …
been studied by 15N and 17O NMR spectroscopy in solution and first-principles …
[HTML][HTML] Molecular light-upconversion: we have had a problem! When excited state absorption (ESA) overcomes energy transfer upconversion (ETU) in Cr (III)/Er (III) …
Nine-coordinate [ErN9] or [ErN3O6] chromophores found in triple helical [Er (L) 3] 3+
complexes (L corresponds to 2, 2′, 6′, 2′′-terpyridine (tpy), 2, 6-(bisbenzimidazol-2-yl) …
complexes (L corresponds to 2, 2′, 6′, 2′′-terpyridine (tpy), 2, 6-(bisbenzimidazol-2-yl) …