This paper describes a tetrahedral mononuclear Co(ii) complex [CoL2](ClO4)2 (1) in which L = 2,9-diphenyl-1,10-phenanthroline. The structure of 1, which was determined by single crystal X-ray diffraction, indicates that it exists in the triclinic space group P1[combining macron]. Magnetic property studies were conducted by reduced magnetization measurements, ab initio calculations and X-band EPR experiments, the results of which revealed a large zero-field splitting, with D ∼ -45.9 cm-1. The Arrhenius equation indicates that the kinetic energy barrier of 1 is Ueff = 46.9 cm-1. This study describes a very rare case of a Co(ii) single ion magnet (SIM) that is purely tetrahedrally coordinated by pyridine like ligands.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d0dt03481a | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
LiAlClS: a low-cost and high-performance solid electrolyte for solid-state batteries.
Chem Sci
January 2025
Materials Science and Engineering Program, The Graduate School, Florida State University 2005 Levy Ave. Tallahassee FL 32310 USA
Solid electrolytes (SEs) are crucial for advancing next-generation rechargeable battery technologies, but their commercial viability is partially limited by expensive precursors, unscalable synthesis, or low ionic conductivity. Lithium tetrahaloaluminates offer an economical option but exhibit low Li conductivities with high activation energy barriers. This study reports the synthesis of lithium aluminum chalcohalide (LiAlClS) using inexpensive precursors one-step mechanochemical milling.
View Article and Find Full Text PDFCritical Role of Tetrahedral Coordination in Determining the Polysulfide Conversion Efficiency on Spinel Oxides.
J Am Chem Soc
January 2025
Energy Research Institute@NTU (ERI@N), Interdisciplinary Graduate Programme, Nanyang Technological University, Singapore639798 ,Singapore.
Understanding the structure-property relationship and the way in which catalysts facilitate polysulfide conversion is crucial for the rational design of lithium-sulfur (Li-S) battery catalysts. Herein, a series of NiAlO, CoAlO, and CuAlO spinel oxides with varying Ni, Co, or Cu tetrahedral and octahedral site occupancy are studied as Li-S battery catalysts. Combined with experimental and theoretical analysis, the tetrahedral site is identified as the most active site for enhancing polysulfide adsorption and charge transfer.
View Article and Find Full Text PDFTIP 4 P 2005 Ice : Simulating water with two molecular states.
J Chem Phys
January 2025
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.
Rigid, non-polarizable water models are very efficient from a computational point of view, and some of them have a great ability in predicting experimental properties. There is, however, little room for improvement in simulating water with this strategy, whose main shortcoming is that water molecules do not change their interaction parameters in response to the local molecular landscape. In this work, we propose a novel modeling strategy that involves using two rigid non-polarizable models as states that water molecules can adopt depending on their molecular environment.
View Article and Find Full Text PDFSystematic searches for new inorganic materials assisted by materials informatics.
Sci Technol Adv Mater
November 2024
Faculty of Materials Science and Engineering, Kyoto Institute of Technology, Kyoto, Japan.
We introduce our proprietary Materials Informatics (MI) technologies and our chemistry-oriented methodology for exploring new inorganic functional materials. Using machine learning on crystal structure databases, we developed 'Element Reactivity Maps' that displays the presence or the predicted formation probability of compounds for combinations of 80 × 80 × 80 elements. By analysing atomic coordinates with Delaunay tetrahedral decomposition, we established the concept of Delaunay Chemistry.
View Article and Find Full Text PDFSyntheses, structures and anti-cancer activities of Cu and Zn complexes containing 1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-]pyridine].
Acta Crystallogr E Crystallogr Commun
January 2025
Department of Chemistry, KU Leuven, Biomolecular Architecture, Celestijnenlaan 200F, Leuven (Heverlee), B-3001, Belgium.
Two novel complexes, [Cu()Cl] and [Zn()Cl], were synthesized from 1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-]pyridine] (), and copper(II) and zinc(II) chloride, respectively. The structures of these complexes were confirmed using ESI-MS, IR and H NMR spectra. The results reveal mononuclear structures in which the central metal atoms are coordinated by two N atoms from the imidazole rings and two Cl ligands.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!