Electronic Pre-Activation of −COOH Ligands by O–H···O in Natural Deep Eutectic Solvents for Enhanced Rare-Earth Coordination: A Quantum-Chemical Study 来源：ACS PublicationsNatural deep eutectic solvents (NaDESs) are commonly regarded as passive solvation media. However, their local hydrogen bonds may act as electronically structured environments that can perturb embedded ligands. Herein, using quantum-chemical analysis, finite-cluster calculations suggest that selected O–H···O motifs can polarize RCOOH in a manner consistent with partial RCOO– like redistribution. T...
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2026
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来源：ACS PublicationsGiven the importance of rare-earth complexes in small-molecule activation, such as dinitrogen reduction, a comprehensive understanding of their bonding properties and interactions is crucial. However, a lack of knowledge of 4f interactions may limit further development of lanthanide compounds. Herein, the electronic structures of 30 rare-earth dinitrogen complexes (Ln2N2) were investigated by the all-electron DFT method. The CASSCF/NEVPT2 method was also employed to determine stable states. The predicted anomalous trend of Ln2N2 complexes was found to be under the control of...
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2026
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来源：ACS PublicationsRare-earth activation in oxide thin films is often optimized empirically, although excitation-dependent upconversion (UC) is ultimately constrained by the near-surface energetic landscape and defect-mediated screening. Here, we identify a quantitative correlation that links defect chemistry and surface electrostatics to UC saturation kinetics in BaTiO3-based thin films. By combining XPS (high-binding-energy O 1s fraction and valence-band offsets), Kelvin probe force microscopy (contact potential difference and work function), Raman-Fano analysis (vibronic asymmetry), and exc...
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2026
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来源：ACS PublicationsIn this study, we successfully synthesized large-sized single crystals of a two-dimensional rare-earth double perovskite, (TEA)KNd(NO3)5(H2O) (1). Single-crystal diffraction confirms coordinated water molecules construct an intralayer hydrogen-bond network, lowering lattice symmetry, strengthening intermolecular interactions, inhibiting phase transitions and boosting in-plane charge transport to favor charge collection and low-bias X-ray response under low dose rates. UV–vis diffuse reflectance measurements and DFT calculations validate its wide-bandgap characteristic; band-...
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2026
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