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Correction: Magin et al. Impact of Non-Covalent Interactions of Chiral Linked Systems in Solution on Photoinduced Electron Transfer Efficiency. 2023, , 9296.
Int J Mol Sci
January 2025
Voevodsky Institute of Chemical Kinetics and Combustion, 630090 Novosibirsk, Russia.
The journal's Editorial Office and Editorial Board are jointly issuing a resolution and removal of the Journal Notice linked to this article [...
View Article and Find Full Text PDFPhotoinduced Difluoromethylation Cyclization to Generate Medium-Sized Difluoro-benzo[]azepines.
Org Lett
January 2025
School of Pharmacy, Yantai University, Yantai 264005, P. R. China.
Compared with the energetically favorable 5- or 6-membered fluoro-functionalized heterocycles, the construction of medium-sized fluoro-heterocycles is relatively under-researched because of their inherently unfavorable enthalpic and entropic nature. Based on rational design and DFT calculations, a novel photocatalytic difluoromethyl radical-initiated intramolecular 7--trig cyclization was realized, thus affording a sustainable route for the synthesis of challenging fluoro-functionalized medium-sized -heterocycles. Depending on atomic dipole moment corrected Hirshfeld population (ADCH) charge calculations, the chemoselective 6--trig radical cyclizations were further replenished.
View Article and Find Full Text PDFPhotoinduced hidden monoclinic metallic phase of VO driven by local nucleation.
Nat Commun
January 2025
State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China.
The insulator-to-metal transition in VO has garnered extensive attention for its potential applications in ultrafast switches, neuronal network architectures, and storage technologies. However, the photoinduced insulator-to-metal transition remains controversial, especially whether a complete structural transformation from the monoclinic to rutile phase is necessary. Here we employ the real-time time-dependent density functional theory to track the dynamic evolution of atomic and electronic structures in photoexcited VO, revealing the emergence of a long-lived monoclinic metal phase under low electronic excitation.
View Article and Find Full Text PDFElectronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent.
Phys Rev Lett
December 2024
Department of Physics, Rutgers University, Newark, New Jersey 07102, USA.
Electronic coherences are key to understanding and controlling photoinduced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to capture the correct coherence behavior. For simulations, we show that, unlike traditional trajectory-based schemes, exact-factorization-based methods approximate these correlation terms and correctly capture electronic coherences in a range of situations, including their spatial dependence, an important aspect that influences subsequent electron dynamics and that is becoming accessible in more experiments.
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