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Phenyl Radical Activates Molecular Hydrogen Through Protium and Deuterium Tunneling.
Angew Chem Int Ed Engl
December 2024
Institut für Organische Chemie, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 18, 72076, Tübingen, Germany.
Activating dihydrogen, H, is a challenging endeavor typically achieved using transition metal centers. Pure main-group compounds capable of this are rare and have emerged in recent decades. These systems rely on synergistic donor-acceptor interactions with H's antibonding σ* and bonding σ orbital.
View Article and Find Full Text PDFHeavy-Atom Tunneling in Ring-Closure Reactions of Beryllium Ozonide Complexes.
J Am Chem Soc
October 2024
Department of Chemistry, Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Fudan University, Shanghai 200438, China.
Quantum mechanical tunneling (QMT) has long been recognized as crucial for understanding chemical reaction mechanisms, particularly in reactions involving light atoms like hydrogen. However, recent findings have expanded this understanding to include heavy-atom tunneling reactions. In this report, we present the observation of two heavy-atom tunneling reactions involving the spontaneous conversions from end-on bonded beryllium ozonide complexes, OBeOOO () and BeOBeOOO (), to their corresponding side-on bonded ozonide isomers, OBe(η-O) () and BeOBe(η-O) (), respectively, in a cryogenic neon matrix.
View Article and Find Full Text PDFInstantons, Fluctuations, and Singularities in the Supercritical Stochastic Nonlinear Schrödinger Equation.
Phys Rev Lett
August 2024
Institute for Theoretical Physics I, Ruhr University Bochum, Universitätsstrasse 150, D-44801 Bochum, Germany.
Recently, Josserand et al. proposed a stochastic nonlinear Schrödinger model for finite-time singularity-mediated turbulence [Phys. Rev.
View Article and Find Full Text PDFDirect Observation of HOON Intermediate in the Photochemistry of HONO.
J Am Chem Soc
July 2024
Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Fudan University, Shanghai 200433, China.
The photochemistry of nitrous acid (HONO), encompassing dissociation into OH and NO as well as the reverse association reaction, plays a pivotal role in atmospheric chemistry. Here, we report the direct observation of nitrosyl--hydroxide (HOON) in the photochemistry of HONO, employing matrix-isolation IR and UV-vis spectroscopy. Despite a barrier of approximately 30 kJ/mol, HOON undergoes spontaneous rearrangement to the more stable HONO isomer through quantum mechanical tunneling, with a half-life of 28 min at 4 K.
View Article and Find Full Text PDFNonadiabatic Tunneling in Chemical Reactions.
J Phys Chem Lett
July 2024
Department of Chemistry and Applied Biosciences, ETH Zurich, 8093 Zurich, Switzerland.
Quantum tunneling can have a dramatic effect on chemical reaction rates. In nonadiabatic reactions such as electron transfers or spin crossovers, nuclear tunneling effects can be even stronger than for adiabatic proton transfers. Ring-polymer instanton theory enables molecular simulations of tunneling in full dimensionality and has been shown to be far more reliable than commonly used separable approximations.
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