Benzene and fluorobenzene molecules were multiply ionized through Auger decay following from the C 1s or the F 1s photoionization and their subsequent dissociations were studied utilizing position-sensitive time-of-flight measurements. The angular correlation between the momenta of (H(+)-H(+)) and (H(+)-F(+)) fragment ions derived from the multiply ionized benzene or fluorobenzene clearly reflects the hexagonal structure of the parent molecules, though the dissociations are not described by the simple Coulomb explosion model. Also, analysis on the planarity between the momentum of H(+), C(+), and F(+) reveals that these three ions are emitted almost in a single plane.
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http://dx.doi.org/10.1063/1.3224117 | DOI Listing |
Phys Rev Lett
November 2024
Nantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France.
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wave packets, inducing complex dynamics. In this Letter, we simulate the coupled electron-nuclear dynamics upon ionization to different electronic wave packets of (deuterated) benzene and fluoro-benzene molecules, quantum mechanically and in full dimensionality. In fluoro-benzene, the calculations unravel both interstate and intrastate quantum interferences that leave clear signatures of attochemistry and charge-directed dynamics in the shape of the autocorrelation function.
View Article and Find Full Text PDFChem Commun (Camb)
December 2024
Department of Chemistry, University of Pennsylvania, 231 S 34th St, Philadelphia, PA 19104, USA.
Reduction of [K{(pyrrpyr)Fe}(μ-N)] (1) with two equiv. of KC in the presence of crown-ether 18-C-6 yields the N adduct [{K(18-C-6)}(pyrrpyr)Fe(N)] (2). Complex 2 heterolytically splits the C-H bond of benzene to form [{K(18-C-6)}(pyrrpyr)Fe(CH)] (3), whereby usage of a diboron Bpin promotes hydride elimination to form the salt [K(18-C-6)HBPin] (4).
View Article and Find Full Text PDFSmall
December 2024
School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, P. R. China.
Building a stable cathode-electrolyte interface (CEI) is crucial for achieving high-performance layered metal oxide cathode materials LiNiCoMnO (NCM). In this work, a novel 4-fluorobenzene isocyanate (4-FBC) electrolyte additive that contains isocyanate and benzene ring functional groups is proposed, which can form robust and homogeneous N-rich and benzene ring skeleton CEI film on the cathode surface, leading to significant improvement in the electrochemical performance of lithium-ion batteries. Taking LiNiCoMnO (NCM523) as an example, the NCM523/SiO@Graphite pouch full cells with electrolytes containing a mass fraction of 1% 4-FBC additives demonstrate improved capacity retention after 200 cycles, retaining capacity retention rates of 81.
View Article and Find Full Text PDFChemosphere
August 2024
Department of Civil and Environmental Engineering and Institute of Construction and Environmental Engineering, Seoul National University, 1 Gwanak-ro Gwanak-gu, Seoul 08826, Republic of Korea. Electronic address:
Continuous growth in fluoroarene production has led to environmental pollution and health concerns owing to their persistence, which is attributed to the stable C-F bond in their structures. Herein, we investigated fluoroarene decomposition via hydrodefluorination using a rhodium-based catalyst, focusing on the effects of the chemical structure and functional group on the defluorination yield. Most compounds, except (pentafluoroethyl)benzene, exhibited full or partial reduction with pseudo-first-order rate constants in the range of 0.
View Article and Find Full Text PDFJ Comput Chem
August 2024
Nantes Université, CNRS, CEISAM UMR 6230, Nantes, France.
In an effort to expand the existing QUEST database of accurate vertical transition energies [Véril et al. WIREs Comput. Mol.
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