Experimentalists are challenged to find the organometallic thermal electrocyclizations that are computationally predicted to proceed with opposite stereoselectivity compared to their metal-free parent 4n and 4n+2 π-electron systems. While ring closure of, for example, s-cis-butadiene proceeds conrotatory, an iron alkyl complex formed by replacement of a (CH) unit by an [FeH] metal fragment results in a disrotatory electrocyclization.
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http://dx.doi.org/10.1002/cphc.201600086 | DOI Listing |
J Phys Chem A
January 2025
Institute of Nanoscience and Engineering, Henan University, Kaifeng, Henan 475004, China.
With the rapid development of thermally activated delayed fluorescence (TADF) materials, achieving efficient reverse intersystem crossing (RISC) to mitigate triplet-triplet annihilation has emerged as a prominent research focus. This study investigates five derivative molecules, featuring varied bridging atoms/groups (O, S, Se, -CH-), designed from the reported TADF molecule with through-space charge transfer (TSCT) properties. Utilizing time-dependent density functional theory coupled with a PCM solution model, their excited state behaviors were simulated in a toluene environment.
View Article and Find Full Text PDFNat Commun
January 2025
Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL, 60439, USA.
Triggering the anionic redox reaction is an effective approach to boost the capacity of layered transition metal (TM) oxides. However, the irreversible oxygen release and structural deterioration at high voltage remain conundrums. Herein, a strategy for Mg ion and vacancy dual doping with partial TM ions pinned in the Na layers is developed to improve both the reversibility of anionic redox reaction and structural stability of layered oxides.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, and Department of Macromolecular Science and Engineering, School of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, P. R. China.
Nano Lett
December 2024
School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shandanan Street 27, Jinan 250100, China.
Ferro-valleytricity that manifests spin-orbit coupling (SOC)-induced spontaneous valley polarization is generally considered to occur in two-dimensional (2D) materials with out-of-plane spin magnetization. Here, we propose a mechanism to realize SOC-induced valley polarization and ferro-valleytricity in 2D materials with in-plane spin magnetization, wherein the physics correlates to non-collinear magnetism in triangular lattice. Our model analysis provides comprehensive ingredients that allow for ferro-valleytricity with in-plane spin magnetization, revealing that mirror symmetry favors remarkable valley polarization and time-reversal-mirror joint symmetry should be excluded.
View Article and Find Full Text PDFAdv Mater
December 2024
Academy for Advanced Interdisciplinary Studies and Department of Physics, Southern University of Science and Technology (SUSTech), Shenzhen, 518055, P. R. China.
Concurrent superconductivity and negative photoconductivity (NPC) are rarely observed. Here, the discovery in PbSeTe of superconductivity and photoconductivity transitions between positive photoconductivity (PPC) and NPC during compression is reported to ≈40 GPa and subsequent decompression, which are also accompanied by reversible structure transitions (3D Fm m ⇌ 2D Pnma ⇌ 3D Pm m). Superconductivity with a maximum T of ≈6.
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