This work describes the synthesis of the LiAlCl·SO solvate complex and its properties. Its composition was determined using thermogravimetric analysis, Raman spectroscopy, and UV-vis spectroscopy. The specific ionic conductivity of LiAlCl·SO is 4.7 × 10 S·cm. The dynamic viscosity is 19 cP at 25 °C, and the lithium transference number is 0.78. The melting point (+2.5 °C) and decomposition temperature (+60 °C) of LiAlCl·SO were determined by simultaneous thermogravimetric analysis and differential scanning calorimetry. The structure of the solvate complex LiAlCl·SO has been studied using a molecular dynamics method. A lithium cation is coordinated by one atom of Cl of the anion AlCl and one oxygen atom of SO. The coordination number of lithium ions of LiAlCl·SO is 4. The lithium cation is coordinated by three anions of AlCl and one molecule of SO. Anion AlCl acts as a bridging ligand and binds different lithium cations.
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http://dx.doi.org/10.1021/acs.jpcb.4c06011 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Texas at El Paso, El Paso, Texas 79968, United States.
In this work, we describe a computational tool designed to determine the local dielectric constants (ε) of charge-neutral heterogeneous systems by analyzing dipole moment fluctuations from molecular dynamics (MD) trajectories. Unlike conventional methods, our tool can calculate dielectric constants for dynamically evolving selections of molecules within a defined region of space, rather than for fixed sets of molecules. We validated our approach by computing the dielectric constants of TIP3P water nanospheres, achieving results consistent with literature values for bulk water.
View Article and Find Full Text PDFAcc Chem Res
January 2025
Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science, Seoul 02841, Korea.
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View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
Key Laboratory for Colloid and Interface Chemistry, Ministry of Education, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
For rechargeable zinc-iodine batteries, the low electrical conductivity of iodine and the easy dissolution of polyiodide in the electrolyte need to be carefully managed to ensure efficient operation. Herein, we introduce an organic iodized salt, formamidinium iodide (CHNI), to modulate the solvation structure of iodide ion, aimed to improve the reaction kinetics of iodine for reversible redox conversion. The participation of formamidinium ion (FA) into solvation structure leads to the formation of the favorable FAIZn(HO) complex, facilitating easier desolvation for redox conversion with iodine.
View Article and Find Full Text PDFMolecules
December 2024
Institute of Earth Sciences, Faculty of Natural Sciences, University of Silesia in Katowice, 60, Będzińska, 41-200 Sosnowiec, Poland.
Cathinone and its synthetic derivatives belong to organic compounds with narcotic properties. Their structural diversity and massive illegal use create the need to develop new analytical methods for their identification in different matrices. NMR spectroscopy is one of the most versatile methods for identifying the structure of organic substances.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States.
The separation and structural identification of glycans are of great bioanalytical importance. To obtain a good understanding of the structural flexibility of glycans, replica exchange molecular dynamics (REMD) simulations were used based on AMBER force field calculations to create ensembles of glycan structures. Nonpolar surface area (NPSA) calculations based on continuum solvation (CS) models (Dhakal, R.
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