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Heterogeneous Frustrated Lewis Pair Catalysts: Rational Structure Design and Mechanistic Elucidation Based on Intrinsic Properties of Supports.
Acc Chem Res
January 2025
The Wolfson Catalysis Centre, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K.
ConspectusThe discovery of reversible hydrogenation using metal-free phosphoborate species in 2006 marked the official advent of frustrated Lewis pair (FLP) chemistry. This breakthrough revolutionized homogeneous catalysis approaches and paved the way for innovative catalytic strategies. The unique reactivity of FLPs is attributed to the Lewis base (LB) and Lewis acid (LA) sites either in spatial separation or in equilibrium, which actively react with molecules.
View Article and Find Full Text PDFCore-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory.
J Chem Theory Comput
January 2025
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
X-ray absorption spectroscopy (XAS) is a powerful method for exploring molecular electronic structure by exciting core electrons into higher unoccupied molecular orbitals. In this study, we present the first integration of the spin-unrestricted similarity-transformed equation-of-motion coupled cluster method (CVS-USTEOM-CCSD) for core-excited and core-ionized states into the ORCA quantum chemistry package. Using the core-valence separation (CVS) approach, we evaluate the accuracy of CVS-USTEOM-CCSD across 13 open-shell organic systems, covering over 20 core excitations with diverse spin multiplicities (doublet, triplet, and quartet).
View Article and Find Full Text PDFChemical associations of selenium oxyanions in metal oxides derived from layered double hydroxides: Implication for the immobilization of radionuclides.
Environ Res
January 2025
School of Creative Science and Engineering, Faculty of Science and Engineering, Waseda University, Tokyo, 169-8050, Japan; Department of Earth Resources Engineering, Faculty of Engineering, Kyushu University, Fukuoka, 819-0395, Japan. Electronic address:
Layered double hydroxides (LDHs) can effectively stabilize Se oxyanions, yet the thermal stability of Se oxyanions incorporated into LDHs remains unclear. In this study, calcination products of three types of LDHs loaded with SeO or SeO were analyzed using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), X-ray absorption fine structure spectroscopy (XAFS) and leaching tests. It has been found that SeO can be reduced to SeO in the Fe-containing LDHs after calcination at temperatures above 450 °C.
View Article and Find Full Text PDFQuantifying structural changes in organised biomineralized surfaces using synchrotron Polarisation-Induced Contrast X-ray Fluorescence.
Acta Biomater
January 2025
Faculty of Dentistry, Oral & Craniofacial Sciences, King's College London, United Kingdom.
The quantitative characterization of the structure of biomineral surfaces is needed for guiding regenerative strategies. Current techniques are compromised by a requirement for extensive sample preparation, limited length-scales, or the inability to repeatedly measure the same surface over time and monitor structural changes. We aim to address these deficiencies by developing Calcium (Ca) K-edge Polarisation Induced Contrast X-ray Fluorescence (PIC-XRF) to quantify hydroxyapatite (HAp) crystallite structural arrangements in high and low textured surfaces.
View Article and Find Full Text PDFA collagen-based laboratory model to mimic sex-specific features of calcific aortic valve disease.
Acta Biomater
January 2025
Department of Mining and Materials Engineering, McGill University, 3610 Rue University, Montreal, QC H3A 0C5, Canada. Electronic address:
Calcific aortic valve disease (CAVD) shows in the deposition of calcium phosphates in the collagen-rich layer of the valve leaflets. This stiffens the leaflets and eventually leads to heart failure. Recent research suggests that CAVD follows sex-specific pathways: at the same severity of the disease, women tend to have fewer and less crystalline calcifications, and the phases of their calcifications are decidedly different than those of men; namely, dicalcium phosphate dihydrate (DCPD) - one of the mineral phases in CAVD - occurs almost exclusively in females.
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