In this paper, we extend the work of Popelier and Logothetis [J. Organomet. Chem. 1998, 555, 101] on the characterization of agosticity by considerably enlarging the set of the studied organometallic molecules. To this aim, 23 representative complexes have been considered, including all first line transition metals at various oxidation states and exhibiting four types of agosticity (α, β, γ, and δ). From these examples, the concepts of agostic atom, agostic bond, and agostic interaction are defined and discussed, notably by advocating Bader's analysis of the electron density. The nature and the local properties of the bond critical points are then investigated, and the relationships with the main geometric parameters of the complexes are particularly examined. Moreover, new local descriptors based on kinetic energy densities are developed in order to provide new tools for bond characterization.
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Nat Commun
January 2025
Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL, USA.
Water is a critical component in polyelectrolyte anion exchange membranes (AEMs). It plays a central role in ion transport in electrochemical systems. Gaining a better understanding of molecular transport and conductivity in AEMs has been challenged by the lack of a general methodology capable of capturing and connecting water dynamics, water structure, and ionic transport over time and length scales ranging from those associated with individual bond vibrations and molecular reorientations to those pertaining to macroscopic AEM performance.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Biochemistry, Shahrood Branch, Islamic Azad University, 36714 Shahrood, Iran.
This study investigates the nature and interplay of noncovalent interactions (NCIs)─tetrel bonds (TB), hydrogen bonds (HB), and halogen bonds (XB)─in molecular assemblies formed between trifluorogermyl hypochlorite (FGeOCl) and hydrogen cyanide (HCN). Using a combination of high-level computational methods, we explored the geometric, energetic, and electronic properties of dimers, trimers, and tetramers formed in different molar ratios of interacting reagents. Various analyses reveal a significant cooperativity between TB and HB, which mutually reinforce each other, while XB interactions are diminished in the presence of TB and HB.
View Article and Find Full Text PDFAcc 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 PDFFront Health Serv
January 2025
Harry Butler Research Institute, Murdoch University, Murdoch, WA, Australia.
Mobile phones have become essential tools for health care workers around the world, but as high touch surfaces, they can harbor microorganisms that pose infection risks to patients and staff. As their use in hospitals increases, hospital managers must introduce measures to sanitize mobile phones and reduce risks of health care-associated infections. But such measures can involve substantial costs.
View Article and Find Full Text PDFIUCrJ
March 2025
Department of Chemistry, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.
A detailed study of the X...
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