Chlorination of CS leads to trichloromethanesulfenyl chloride, Cl CSCl, in moderate yields. The oxidation of Cl CSCl with H O gives Cl CSO Cl, the chloride of trichloromethanesulfonic acid. Cl CSO Cl is the crucial product for the preparation of trichloromethanesulfonates ("trichlates") and has been characterized by IR spectroscopy, differential scanning calorimetry (DSC) and X-ray diffraction measurements (P-1, a=609.99(5) pm, b=727.45(6) pm, c=782.49(7) pm, α=80.644(3)°, β=85.175(3)°, γ=88.311(3)°. The acid Cl CSO H can be gained in form of the hydrate (H O )[Cl CSO ] in two different modifications (I: monoclinic, P2 /n, Z=8, a=1292.47(7) pm, b=605.89(2) pm, c=2661.1(1) pm, β=98.708(4)°, V=1672.8(1) Å ; II: monoclinic, Cc, Z=4, a=699.80(5) pm, b=1054.72(8) pm, c=1139.88(8) pm, β=95.303(3)°, V=837.7(1) Å . Both modifications have been investigated by IR spectroscopy, thermal analyses and theoretical calculations.
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http://dx.doi.org/10.1002/chem.202302128 | DOI Listing |
Comput Biol Med
January 2025
Institute of Science and Technology, Niigata University, Niigata, Japan. Electronic address:
Eye disease detection has achieved significant advancements thanks to artificial intelligence (AI) techniques. However, the construction of high-accuracy predictive models still faces challenges, and one reason is the deficiency of the optimizer. This paper presents an efficient optimizer named Success History Adaptive Competitive Swarm Optimizer with Linear Population Reduction (L-SHACSO).
View Article and Find Full Text PDFJ Phys Chem B
December 2024
University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States.
An accurate force field (FF) is the foundation of reliable results from molecular dynamics (MD) simulations. In our recently published work, we developed a protocol to generate atom pair-specific Lennard-Jones (known as NBFIX in CHARMM) and through-space Thole dipole screening (NBTHOLE) parameters in the context of the Drude polarizable FF based on readily accessible quantum mechanical (QM) data to fit condensed phase experimental thermodynamic benchmarks, including the osmotic pressure, diffusion coefficient, ionic conductivity, and solvation free energy, when available. In the present work, the developed protocol is applied to generate NBFIX and NBTHOLE parameters for interactions between monatomic ions (specifically Li, Na, K, Rb, Cs, and Cl) and common functional groups found in proteins and nucleic acids.
View Article and Find Full Text PDFJ Biol Rhythms
December 2024
Department of Mathematics, University of Michigan, Ann Arbor, Michigan, USA.
Wearable devices have become commonplace tools for tracking behavioral and physiological parameters in real-world settings. Nonetheless, the practical utility of these data for clinical and research applications, such as sleep analysis, is hindered by their noisy, large-scale, and multidimensional characteristics. Here, we develop a neural network algorithm that predicts sleep stages by tracking topological features (TFs) of wearable data and model-driven clock proxies (CPs) reflecting the circadian propensity for sleep.
View Article and Find Full Text PDFSci Rep
November 2024
Department of Neurosurgery, Ajou University School of Medicine, Suwon, Republic of Korea.
Early and precise diagnosis of craniosynostosis (CSO), which involves premature fusion of cranial sutures in infants, is crucial for effective treatment. Although computed topography offers detailed imaging, its high radiation poses risks, especially to children. Therefore, we propose a deep-learning model for CSO and suture-line classification using 2D cranial X-rays that minimises radiation-exposure risks and offers reliable diagnoses.
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