A bis(amidine) ligand operates as a molecular lock for two AuMes fragments. The resulting complex retains a flexible double macrocycle with two non-conventional N-H⋯C hydrogen bonds and distinct intramolecular dispersion forces. Instead of unfolding of the double-ring structure through bond rupture in solution, a conformational ring inversion is observed.
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http://dx.doi.org/10.1039/d1cc06065a | DOI Listing |
Sci Rep
January 2025
Department of Graphic Arts and Photophysics, Faculty of Chemical Technology, University of Pardubice, Studentská 573, Pardubice, 532 10, Czech Republic.
Radio frequency magnetron co-sputtering method employing GeTe and Sc targets was exploited for the deposition of Sc doped GeTe thin films. Different characterization techniques (scanning electron microscopy with energy-dispersive X-ray analysis, X-ray diffraction, atomic force microscopy, sheet resistance temperature-dependent measurements, variable angle spectroscopic ellipsometry, and laser ablation time-of-flight mass spectrometry) were used to evaluate the properties of as-deposited (amorphous) and annealed (crystalline) Ge-Te-Sc thin films. Prepared amorphous thin films have GeTe, GeTeSc, GeTeSc, GeTeSc and GeTeSc chemical composition.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Chemistry, Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, WI, 53706, USA.
Identifying transitional states is crucial for understanding protein conformational changes that underlie numerous biological processes. Markov state models (MSMs), built from Molecular Dynamics (MD) simulations, capture these dynamics through transitions among metastable conformational states, and have demonstrated success in studying protein conformational changes. However, MSMs face challenges in identifying transition states, as they partition MD conformations into discrete metastable states (or free energy minima), lacking description of transition states located at the free energy barriers.
View Article and Find Full Text PDFJ Mol Model
January 2025
Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387, Krakow, Poland.
Context: The analysis of the changes in the electronic structure along intrinsic reaction coordinate (IRC) paths for model reactions: (i) ethylene + butadiene cycloaddition, (ii) prototype SN2 reaction Cl + CH3Cl, (iii) HCN/CNH isomerization assisted by water, (iv) CO + HF → C(O)HF was performed, in terms of changes in the deformation density (Δr) and the deformation of MEP (ΔMEP). The main goal was to further examine the utility of the ΔMEP as a descriptor of chemical bonding, and to compare the pictures resulting from Δr and ΔMEP. Both approaches clearly show that the main changes in the electronic structure occur in the TS region.
View Article and Find Full Text PDFFront Chem
December 2024
Circa Renewable Chemistry Institute, Department of Chemistry, University of York, York, United Kingdom.
This study focuses on the fabrication and characterisation of single-walled carbon nanotube (SWCNT) buckypapers and polyethersulfone (PES) flat-sheet membranes using Cyrene, aiming toevaluate its efficacy as a green solvent for these applications. Pristine SWCNTs were dispersed inCyrene without surfactants and compared to N-Methyl-2-pyrrolidone (NMP) dispersions. Buckypapers were fabricated from these dispersions and characterised using Scanning ElectronMicroscopy (SEM), Atomic Force Microscopy (AFM), and infrared spectroscopy.
View Article and Find Full Text PDFSci Rep
January 2025
Condensed Matter Physics & Nanoscience Research Laboratory, Department of Physics and Material Science, Madan Mohan Malaviya University of Technology, Gorakhpur, 273010, U.P, India.
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