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Transient Triplet Metallopnictinidenes M-Pn (M = Pd, Pt; Pn = P, As, Sb): Characterization and Dimerization.
J Am Chem Soc
January 2025
Institut für Anorganische Chemie and International Center for Advanced Studies of Energy Conversion, Georg-August-Universität Göttingen, Tammannstr 4, 37077 Göttingen, Germany.
Nitrenes (R-N) have been subject to a large body of experimental and theoretical studies. The fundamental reactivity of this important class of transient intermediates has been attributed to their electronic structures, particularly the accessibility of triplet vs singlet states. In contrast, electronic structure trends along the heavier pnictinidene analogues (R-Pn; Pn = P-Bi) are much less systematically explored.
View Article and Find Full Text PDFCharacterization and application of fluorescent hydrogel films with superior mechanical properties in detecting iron(Ⅲ) ions and ferroptosis in oral cancer.
Front Bioeng Biotechnol
January 2025
Department of Orthodontics, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, College of Stomatology, Shanghai Jiao Tong University, National Center for Stomatology, National Clinical Research Center for Oral Diseases, Shanghai Key Laboratory of Stomatology and Shanghai Research Institute of Stomatology, Research Unit of Oral and Maxillofacial Regenerative Medicine, Chinese Academy of Medical Sciences, Shanghai, China.
A one-step hydrothermal method was applied to prepare carbon dots (CDs) with superior fluorescence properties using chitosan as a carbon source. The as-prepared carbon dots were then grafted onto a sodium alginate-gelatin hydrogel film to form a fluorescent hydrogel film (FHGF), emitting at 450 nm under excitation of 350 nm light. In comparison to the CDs, the fluorescence intensity of this film was maintained over 90.
View Article and Find Full Text PDFThe intrinsic spontaneous and piezoelectric polarizations of GaN lead to the formation of triangular wells and barriers, resulting in the manifestation of chaotic transport models in GaN quantum well intersubband transition (ISBT) infrared detectors and giving rise to various adverse effects. The APSYS software was utilized to construct a novel GaN quantum well ISBT infrared detector in this study. By endeavoring to modify the quantum well structure, our objective was to precisely adjust the energy level of the first excited state (E1) to align with the apex of the triangular barrier.
View Article and Find Full Text PDFTorsion-Vibration Interactions in S and S Phenylsilane.
J Phys Chem A
January 2025
College of Science and Engineering, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
We report the results of a study of the interaction between torsion and the low frequency out-of-plane silyl wag vibration in the ground, S, and excited, S, electronic states of phenylsilane. These studies follow the observation of interactions between methyl torsion and the out-of-plane methyl wagging vibration in toluene, several fluoro-substituted toluenes and -methylpyrrole. The interaction leads to various spectroscopic constants becoming divorced from their usual physical meaning.
View Article and Find Full Text PDFCharacterizing Conical Intersections of Nucleobases on Quantum Computers.
J Chem Theory Comput
January 2025
Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, United States.
Hybrid quantum-classical computing algorithms offer significant potential for accelerating the calculation of the electronic structure of strongly correlated molecules. In this work, we present the first quantum simulation of conical intersections (CIs) in a biomolecule, cytosine, using a superconducting quantum computer. We apply the contracted quantum eigensolver (CQE)─with comparisons to conventional variational quantum deflation (VQD)─to compute the near-degenerate ground and excited states associated with the conical intersection, a key feature governing the photostability of DNA and RNA.
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