skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

Explore Research Products in the PAR
It may take a few hours for recently added research products to appear in PAR search results.


Title: Plasmon-mediated dehydrogenation of the aromatic methyl group and benzyl radical formation
A plasmon-driven deprotonation reaction of the aromatic methyl group can occur in aqueous solution under the illumination of red light. The reaction produces a benzyl radical and anion, and dimers through a self-reaction.  more » « less
Award ID(s):
2003785
PAR ID:
10553807
Author(s) / Creator(s):
; ; ; ; ;
Publisher / Repository:
RSC
Date Published:
Journal Name:
Chemical Science
Volume:
14
Issue:
47
ISSN:
2041-6520
Page Range / eLocation ID:
13951 to 13961
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. ; ; ; ; ; ; ; (, The Astrophysical Journal)
    Abstract During the X-ray bursts of GS 1826−24, a “clocked burster”, the nuclear reaction flow that surges through the rapid-proton capture process path has to pass through the NiCu cycles before reaching the ZnGa cycles that moderate further hydrogen burning in the region above the germanium and selenium isotopes. The 57 Cu(p, γ ) 58 Zn reaction that occurs in the NiCu cycles plays an important role in influencing the burst light curves found by Cyburt et al. We deduce the 57 Cu(p, γ ) 58 Zn reaction rate based on the experimentally determined important nuclear structure information, isobaric-multiplet-mass equation, and large-scale shell-model calculations. Based on the isobaric-multiplet-mass equation, we propose a possible order of 1 1 + - and 2 3 + -dominant resonance states and constrain the resonance energy of the 1 2 + state. The latter reduces the contribution of the 1 2 + -dominant resonance state. The new reaction rate is up to a factor of 4 lower than the Forstner et al. rate recommended by JINA REACLIB v2.2 at the temperature regime sensitive to clocked bursts of GS 1826−24. Using the simulation from the one-dimensional implicit hydrodynamic code K epler to model the thermonuclear X-ray bursts of the GS 1826−24 clocked burster, we find that the new 57 Cu(p, γ ) 58 Zn reaction rate, coupled with the latest 56 Ni(p, γ ) 57 Cu and 55 Ni(p, γ ) 56 Cu reaction rates, redistributes the reaction flow in the NiCu cycles and strongly influences the burst ash composition, whereas the 59 Cu(p, α ) 56 Ni and 59 Cu(p, γ ) 60 Zn reactions suppress the influence of the 57 Cu(p, γ ) 58 Zn reaction and diminish the impact of nuclear reaction flow that bypasses the important 56 Ni waiting point induced by the 55 Ni(p, γ ) 56 Cu reaction on the burst light curve. 
    more » « less
  2. ; ; ; ; ; ; ; (, EPJ Web of Conferences)
    Liu, W.; Wang, Y.; Guo, B.; Tang, X.; Zeng, S. (Ed.)
    In Type-I X-ray bursts (XRBs), the rapid-proton capture (rp-) process passes through the NiCu and ZnGa cycles before reaching the region above Ge and Se isotopes that hydrogen burning actively powers the XRBs. The sensitivity study performed by Cyburt et al . [1] shows that the 57 Cu(p, γ ) 58 Zn reaction in the NiCu cycles is the fifth most important rp-reaction influencing the burst light curves. Langer et al . [2] precisely measured some low-lying energy levels of 58 Zn to deduce the 57 Cu(p, γ ) 58 Zn reaction rate. Nevertheless, the order of the 1 + 1 and 2 + 3 resonance states that dominate at 0:2 ≲ T (GK) ≲ 0:8 is not confirmed. The 1 + 2 resonance state, which dominates at the XRB sensitive temperature regime 0:8 ≲ T (GK) ≲ 2 was not detected. Using isobaric-multipletmass equation (IMME), we estimate the order of the 1 + 1 and 2 + 3 resonance states and estimate the lower limit of the 1 + 2 resonance energy. We then determine the 57 Cu(p, γ ) 58 Zn reaction rate using the full pf -model space shell model calculations. The new rate is up to a factor of four lower than the Forstner et al . [3] rate recommended by JINA REACLIBv2.2. Using the present 57 Cu(p, γ ) 58 Zn, the latest 56 Ni(p, γ ) 57 Cu and 55 Ni(p, γ ) 56 Cu reaction rates, and 1D implicit hydrodynamic K epler code, we model the thermonuclear XRBs of the clocked burster GS 1826–24. We find that the new rates regulate the reaction flow in the NiCu cycles and strongly influence the burst-ash composition. The 59 Cu(p, γ ) 56 Ni and 59 Cu(p, α ) 60 Zn reactions suppress the influence of the 57 Cu(p, γ ) 58 Zn reaction. They strongly diminish the impact of the nuclear reaction flow that bypasses the 56 Ni waiting point induced by the 55 Ni(p, γ ) 56 Cu reaction on burst light curve. 
    more » « less
  3. ; ; ; ; ; ; ; ; ; ; et al (, Journal of Physics: Conference Series)
    Abstract The20Ne(α,p)23Na reaction rate is important in determining the final abundances of various nuclei produced in type Ia supernovae. Previously, the ground state cross section was calculated from time reversal reaction experiments using detailed balance. The reaction rates extracted from these studies do not consider contributions from the population of excited states, and therefore, are only estimates. A resonance scan, populating both the ground and first excited states, was performed for the20Ne(α,p)23Na reaction, measuring between 2.9 and 5 MeV center of mass energies at the Nuclear Science Lab at the University of Notre Dame. Data analysis is underway and preliminary results show substantial contribution from the excited state reaction. 
    more » « less
  4. ; ; ; ; ; (, Angewandte Chemie International Edition)
    Abstract Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have sought to address the task of predicting reaction products, their extension to predicting reaction mechanisms has been impeded by the lack of a corresponding mechanistic dataset. In this study, we construct such a dataset by imputing intermediates between experimentally reported reactants and products using expert reaction templates and train several machine learning models on the resulting dataset of 5,184,184 elementary steps. We explore the performance and capabilities of these models, focusing on their ability to predict reaction pathways and recapitulate the roles of catalysts and reagents. Additionally, we demonstrate the potential of mechanistic models in predicting impurities, often overlooked by conventional models. We conclude by evaluating the generalizability of mechanistic models to new reaction types, revealing challenges related to dataset diversity, consecutive predictions, and violations of atom conservation. 
    more » « less
  5. ; ; (, Angewandte Chemie International Edition)
    Abstract The sulfur fluoride exchange (SuFEx) reaction is significant in drug discovery, materials science, and chemical biology. Conventionally, it involves installation of SO2F followed by fluoride exchange by a catalyst. We report catalyst‐free Aza‐Michael addition to install SO2F and then SuFEx reaction with amines, both occurring in concert, in microdroplets under ambient conditions. The microdroplet reaction is accelerated by a factor of ∼104relative to the corresponding bulk reaction. We suggest that the superacidic microdroplet surface assists SuFEx reaction by protonating fluorine to create a good leaving group. The reaction scope was established by performing individual reactions in microdroplets of 18 amines in four solvents and confirmed using high‐throughput desorption electrospray ionization experiments. The study demonstrates the value of microdroplet‐assisted accelerated reactions in combination with high‐throughput experimentation for characterization of reaction scope. 
    more » « less
  • Citation Formats
  • MLA
  • APA
  • Chicago
  • BibTeX
  • Save / Share this Record
  • Send to Email