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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

From the laboratory to space: unveiling isomeric diversity of C 5 H 2 in the reaction of tricarbon (C 3 , X 1 Σ g + ) with the vinyl radical (C 2 H 3 , X 2 A′)

By connecting laboratory dynamics with cosmic observables, this work highlights the critical role of reactions between highly reactive species in shaping the molecular inventory of the interstellar medium and opens new windows into the spectroscopically elusive corners of astrochemical complexity. The gas phase formation of distinct C 5 H 2 isomers is explored through the bimolecular reaction of tricarbon (C 3 , X 1 Σ + g ) with the vinyl radical (C 2 H 3 , X 2 A′) at a collision energy of 44 ± 1 kJ mol −1 employing the crossed molecular beam technique augmented by electronic structure and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations. This barrierless and exoergic reaction follows indirect dynamics and is initiated by the addition of tricarbon to the radical center of the vinyl radical forming a Cs symmetric doublet collisional complex (CCCCHCH 2 ). Subsequent low-barrier isomerization steps culminate in the resonantly stabilized 2,4-pentadiynyl-1 radical (CHCCCCH 2 ), which decomposes via atomic hydrogen loss. Statistical calculations identify linear, triplet pentadiynylidene (p2, X 3 Σ − g ) as the dominant product, while singlet carbenes ethynylcyclopropenylidene (p1, X 1 A′), pentatetraenylidene (p3, X 1 A 1 ), and ethynylpropadienylidene (p4, X 1 A′) are formed with lower branching ratios. The least stable isomer, 2-cyclopropen-1-ylidenethenylidene (‘eiffelene’; p5, X 1 A 1 ), remains thermodynamically feasible, but exhibits negligible branching ratios. Two isomers detected in TMC-1 to date (p1 and p3) possess significant dipole moments making them amenable to radio telescopic observations, whereas linear pentadiynylidene (p2; D ∞h ) is only traceable via infrared spectroscopy or through its cyanopentadiynylidene derivative (HCCCCCCN). This study highlights the isomer diversity accessed in the low temperature hydrocarbon chemistry of barrierless and exoergic bimolecular reactions involving two unstable, reactants in cold molecular clouds.

Medvedkov, Iakov A. [University of Hawai'i at Mano↗
DOE OSTI2023

Study of the B - → Λ c + Λ ¯ c - K - decay

The decay B - → $Λ^+_c \overline{Λ}^-_c K^-$ is studied in proton-proton collisions at a center-of-mass energy of $\sqrt{s}$ = 13 TeV using data corresponding to an integrated luminosity of 5 fb -1 collected by the LHCb experiment. In the $Λ^+_c K^-$ system, the Ξ c (2930) 0 state observed at the BABAR and Belle experiments is resolved into two narrower states, Ξ c (2923) 0 and Ξ c (2939) 0 , whose masses and widths are measured to be m(Ξ c (2923) 0 ) = 2924.5 ± 0.4 ± 1.1 MeV, m(Ξ c (2939) 0 ) = 2938.5 ± 0.9 ± 2.3 MeV, Γ(Ξ c (2923) 0 ) = 4.8 ± 0.9 ± 1.5 MeV, Γ(Ξ c (2939) 0 ) = 11.0 ± 1.9 ± 7.5 MeV, where the first uncertainties are statistical and the second systematic. The results are consistent with a previous LHCb measurement using a prompt $Λ^+_c K^-$ sample. Evidence of a new Ξ c (2880) 0 state is found with a local significance of 3.8σ, whose mass and width are measured to be 2881.8 ± 3.1 ± 8.5 MeV and 12.4 ± 5.3 ± 5.8 MeV, respectively. In addition, evidence of a new decay mode Ξ c (2790) 0 → $Λ^+_c K^-$ is found with a significance of 3.7σ. The relative branching fraction of B - → $Λ^+_c \overline{Λ}^-_c K^-$ with respect to the B - → D + D - K - decay is measured to be 2.36 ± 0.11 0.22 ± 0.25, where the first uncertainty is statistical, the second systematic and the third originates from the branching fractions of charm hadron decays.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Search for η c ( 2 S ) → ω ω and ω ϕ and measurements of χ c J → ω ω and ω ϕ in ψ ( 2 S ) radiative processes

Using ( 2712 ± 14 ) × 10 6 ψ ( 2 S ) events collected with the BESIII detector at the BEPCII collider, we search for the decays η c ( 2 S ) → ω ω and η c ( 2 S ) → ω ϕ via the process ψ ( 2 S ) → γ η c ( 2 S ) . No statistically significant signals are observed. The upper limits of their product branching fractions at the 90% confidence level are determined to be B ( ψ ( 2 S ) → γ η c ( 2 S ) , η c ( 2 S ) → ω ω ) < 1.04 × 10 − 6 and B ( ψ ( 2 S ) → γ η c ( 2 S ) , η c ( 2 S ) → ω ϕ ) < 1.85 × 10 − 7 , respectively. We also update the branching fractions of χ c J → ω ω and χ c J → ω ϕ via the ψ ( 2 S ) → γ χ c J transition. Their branching fractions are determined to be B ( χ c 0 → ω ω ) = ( 10.66 ± 0.11 ± 0.57 ) × 10 − 4 , B ( χ c 1 → ω ω ) = ( 6.43 ± 0.07 ± 0.31 ) × 10 − 4 , B ( χ c 2 → ω ω ) = ( 8.75 ± 0.08 ± 0.42 ) × 10 − 4 , B ( χ c 0 → ω ϕ ) = ( 1.18 ± 0.03 ± 0.07 ) × 10 − 4 , B ( χ c 1 → ω ϕ ) = ( 2.04 ± 0.15 ± 0.11 ) × 10 − 5 , and B ( χ c 2 → ω ϕ ) = ( 9.58 ± 1.07 ± 0.76 ) × 10 − 6 , where the first uncertainties are statistical and the second are systematic. Published by the American Physical Society 2025

Ablikim, M.↗
DOE OSTI2025

Enhanced Selectivity for C 2 H 4 Production from C 2 H 6 on Partially Chlorinated IrO 2 (110) Surfaces

Modifying metal oxide surfaces to limit their oxidizing activity can provide a means of improving catalytic selectivity toward the partial oxidation of light alkanes. Here, in this study, we investigated the oxidation of C 2 H 6 on Cl-modified IrO 2 (110) surfaces using temperature-programmed reaction spectroscopy (TPRS) and first-principles microkinetic modeling. We find that substituting Cl for O in the IrO 2 (110) surface enhances the selectivity for C 2 H 6 conversion to C 2 H 4 during TPRS by suppressing extensive oxidation to CO x products, while also either enhancing C 2 H 4 production or altering it to a lesser extent, depending on the initial C 2 H 6 coverage. The C 2 H 4 selectivity increased with increasing C 2 H 6 and Cl coverage, but reached a limiting value below 50%. The Cl coverage changed negligibly during C 2 H 6 oxidation, and the surface reactivity decreased only marginally for Cl coverages up to 0.5 ML (monolayer). TPRS simulations using a microkinetic model predict C 2 H 4 and CO x product yields as a function of the Cl coverage that agree closely with the experimental results. According to the simulations, C 2 H 6 conversion to C 2 H 4 occurs on Cl-IrO 2 (110) by the hydrogenation of C 2 H 3 * species adsorbed in blocked states, in which neighboring sites are occupied only by unreactive HO and Cl species. The microkinetic modeling shows that H-hopping away from surface HO groups provides a relatively efficient route for C 2 H 3 * to escape blocked configurations and dehydrogenate, and that this process can limit the C 2 H 4 selectivity on Cl-IrO 2 (110) under the conditions studied. Overall, our results demonstrate that Cl-substitution into IrO 2 (110) enhances the selectivity for C 2 H 4 production from C 2 H 6 and provides insights into the reaction mechanism that can guide strategies to further improve the C 2 H 4 selectivity.

IrO2↗
DOE OSTI2023

USc 2 C 2 and USc 2 NC Clusters with U–C Triple Bond Character Stabilized Inside Fullerene Cages

The chemistry of f-block metal–carbon multiple bonds is underdeveloped compared to well-established carbene complexes of the d-block transition metals. Herein, we report two new actinide-rare earth mixed metal carbides and nitrogen carbide cluster fullerenes, USc 2 C 2 @D 5h (6)-C 80 and USc 2 NC@D 5h (6)-C 80 , which contain U–C bonds with triple bond character and were successfully synthesized and characterized by mass spectrometry, UV–vis–NIR spectroscopy, Fourier transform infrared spectroscopy, single crystal X-ray diffraction, and DFT calculations. Crystallographic studies show that the two previously unreported clusters, USc 2 C 2 and USc 2 NC, are stabilized in the D 5h (6)-C 80 carbon cage and adopt unique trifoliate configurations, in which C 2 /NC units are almost vertically inserted into the plane defined by the U and two Sc atoms. Combined experimental and theoretical studies further reveal the bonding structure of USc 2 C 2 and USc 2 NC, which contain C=U(VI)=C and C=U(V)=N bonding motifs. The electronic structures of the two compounds are determined as U 6+ (Sc 2 ) 6+ (C 4– ) 2 @D 5h (6)-C 80 4– and U 5+ (Sc 2 ) 6+ (N) 3– (C) 4– @D 5h (6)-C 80 4– , respectively. Quantum-chemical studies confirm that the U–C bonds in both molecules show unprecedented multicenter triple-bond character. Furthermore, the discovery of this unique U–C multiple bond offers a deeper understanding of the fundamentals of uranium chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Breaking C-C Bonds via Electrochemically Mediated Hydrogen Atom Transfer Reactions

Cleaving inert SP3-SP3 carbon-carbon (C-C) bonds selectively remains a major challenge in organic chemistry and a main bottleneck in the chemical upcycling of recalcitrant polyolefin waste. Here, we present an electrochemical strategy using redox mediators to activate and break C-C bonds at room temperature and ambient pressure. Specifically, we use N-hydroxyphthalimide (NHPI) as a redox mediator that undergoes electrochemical oxidation to form the phthalimide-N-oxyl (PINO) radical to initiate hydrogen atom transfer (HAT) reactions with benzylic C-H bonds. The resulting benzylic carbon radical is readily captured by molecular oxygen to form a peroxy radical that decomposes into oxygenated C-C bond-scission fragments. This indirect, mediated approach for Csp3-Csp3 bond cleavage reduces the oxidation potential by > 1.2 V compared to the direct oxidation of the substrate, thereby eliminating deleterious side reactions, such as solvent oxidation, that may occur at high potentials. Studies with a bibenzyl model compound revealed a bifurcated reaction pathway following the initial HAT step. At a bibenzyl conversion of 61.0%, the C-C bond cleavage pathway generates benzaldehyde and benzoic acid products at 38.4% selectivity, and the C-H bond oxygenation pathway leads to 1,2-diphenylethanone and benzil products at 39.2% selectivity. Changes in reaction selectivity were investigated with various model compounds, including bibenzyl, 1,3-diphe-nylpropane, 1,4-diphenylbutane, and their derivatives. Product selectivity is correlated with the C-C bond strength of the reactant, with weaker C-C bonds favoring the C-C bond cleavage pathway. We also evaluated the mediated oxidation of oligo-meric styrene (Mn= 510 Da, OS510) which were converted into oxygenated products. Lastly, proof-of-concept depolymeriza-tion of polystyrene (PS, ~10,000 Da) into oxygenated monomers, dimers, and oligomers was demonstrated using NHPI-mediated oxidation.

benzoic acid↗
DOE OSTI2021

C 13 ( n , 2 n γ ) C 12 γ -ray production in the 14–16 MeV incident neutron energy range

We report γ-ray emission from 12 C and 13 C samples irradiated with deuterium-tritium fusion neutrons was experimentally measured at the Omega Laser Facility and at the Ohio University Edwards Accelerator Laboratory. The intent of these measurements was to determine the feasibility of using 13 C-based plastic ablators with embedded 12 C layers for “dark mix” diagnosis of inertial confinement fusion implosions. Spectrally resolved measurements at Ohio University identified significant 4.44-MeV γ-ray emission from the 13 C(n, 2nγ) 12 C-L1 reaction channel. The recorded 4.44-MeV 13 C signal was compared against emission from an identically irradiated 12 C target with known 12 C(n, n'γ) 12 C-L1 cross section, which resulted in an average 13 C(n, 2nγ) 12 C-L1 cross section of 117 ± 17 mb over the incident neutron energy distribution range from 14.4 to 15.8 MeV. Integrated 13C γ -ray signals above 2.9 MeV recorded with the Gas Cherenkov Detector at Omega exceeded MCNP6.1 predictions by a factor of 3. The additional signal was attributed to 4.44-MeV γs resulting in an inferred 13 C(n, 2nγ) 12 C-L1 cross section of 95 ± 11 mb at 14.1-MeV average incident neutron energy. As a result, the 13 C-based “dark mix” diagnostic concept was deemed infeasible.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Assembly and Evolution of Artificial Metalloenzymes within E. coli Nissle 1917 for Enantioselective and Site-Selective Functionalization of C–H and C=C Bonds

The potential applications afforded by the generation and reactivity of artificial metalloenzymes (ArMs) in microorganisms are vast. Here we show that a non-pathogenic E. coli strain, Nissle 1917 (EcN), is a suitable host for the creation of ArMs from cytochrome P450s and artificial heme cofactors. An outer-membrane receptor in EcN transports an iridium porphyrin into the cell, and the Ir-CYP119 (CYP119 containing iridium porphyrin) assembled in vivo catalyzes carbene insertions into benzylic C-H bonds enantioselectively and site-selectively. The application of EcN as a whole-cell screening platform eliminates the need for laborious processing procedures, drastically increases the ease and throughput of screening, and accelerates the development of Ir-CYP119 with improved catalytic properties. Studies to identify the transport machinery suggest that a transporter different from the previously assumed ChuA receptor serves to usher the iridium porphyrin into the cytoplasm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Search for the decay χ c 1 ( 3872 ) → π + π − χ c 1

Using a data sample corresponding to an integrated luminosity of 10.9 fb − 1 collected at center-of-mass energies from 4.16 to 4.34 GeV with the BESIII detector, we search for the decay χ c 1 ( 3872 ) → π + π − χ c 1 in the radiative production e + e − → γ χ c 1 ( 3872 ) . No significant signal is observed, and the ratio for the branching fraction of χ c 1 ( 3872 ) → π + π − χ c 1 to χ c 1 ( 3872 ) → π + π − J / ψ is measured as R ≡ B [ χ c 1 ( 3872 ) → π + π − χ c 1 ] B [ χ c 1 ( 3872 ) → π + π − J / ψ ] < 0.18 at 90% confidence level. An upper limit on the product of the cross section σ [ e + e − → γ χ c 1 ( 3872 ) ] and the branching fraction B [ χ c 1 ( 3872 ) → π + π − χ c 1 ] at each center-of-mass energy is also given. These measurements favor the nonconventional charmonium nature of the χ c 1 ( 3872 ) state. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2023

Measurement of branching fractions of Λ$^+_c$ → p⁢K$^0_S$K$^0_S$ and Λ$^+_c$ → p⁢K$^0_S$⁢η at Belle

We present a study of a singly Cabibbo-suppressed decay Λ$^+_c$ → p⁢K$^0_S$K$^0_S$ and a Cabibbo-favored decay Λ$^+_c$ → p⁢K$^0_S$⁢η based on 980 fb -1 of data collected by the Belle detector, operating at the KEKB energy-asymmetric e + ⁢e - collider. We measure their branching fractions relative to Λ$^+_c$ → p⁢K$^0_S$: $\mathscr{B}$(Λ$^+_c$ → p⁢K$^0_S$K$^0_S$)/$\mathscr{B}$(Λ$^+_c$ → p⁢K$^0_S$) = (1.48 ± 0.08 ± 0.04) × 10 -2 and $\mathscr{B}$(Λ$^+_c$ → p⁢K$^0_S$η)/$\mathscr{B}$(Λ$^+_c$ → p⁢K$^0_S$) = (2.73 ± 0.06 ± 0.13) × 10 -1 . Combining with the world average $\mathscr{B}$(Λ$^+_c$ → p⁢K$^0_S$), we have the absolute branching fractions, $\mathscr{B}$(Λ$^+_c$ → p⁢K$^0_S$K$^0_S$) = (2.35 ± 0.12 ± 0.07 ± 0.12) × 10 -4 and $\mathscr{B}$(Λ$^+_c$ → p⁢K$^0_S$η) = (4.35 ± 0.10 ± 0.20 ± 0.22) × 10 -3 . The first and second uncertainties are statistical and systematic, respectively, while the third ones arise from the uncertainty on $\mathscr{B}$(Λ$^+_c$ → p⁢K$^0_S$). The mode Λ$^+_c$ → p⁢K$^0_S$K$^0_S$ is observed for the first time and has a statistical significance of >10σ. The branching fraction of Λ$^+_c$ → p⁢K$^0_S$η has been measured with a threefold improvement in precision over previous results and is found to be consistent with the world average.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

First search for the weak radiative decays Λ$^+_c$ → Σ + γ and Ξ$^0_c$ → Ξ 0 γ

We present the first search for the weak radiative decays Λ$^+_c$ → Σ + γ and Ξ$^0_c$ → Ξ 0 γ using a data sample of 980 fb -1 collected by the Belle detector operating at the KEKB asymmetric-energy e + e - collider. There are no evident Λ$^+_c$ → Σ + γ or Ξ$^0_c$ → Ξ 0 γ signals. Taking the decays Λ$^+_c$ → pK - π + and Ξ$^0_c$ → Ξ - π + as normalization channels, the upper limits at 90% credibility level on the ratios of branching fractions $\mathcal{B}$(Λ$^+_c$ → Σ + γ)/$\mathcal{B}$(Λ$^+_c$ → pK - π + ) < 4.0 x 10 -3 and $\mathcal{B}$(Ξ$^0_c$ → Ξ 0 γ)/$\mathcal{B}$(Ξ$^0_c$ → Ξ - π + ) < 1.2 x 10 -2 are determined. We obtain the upper limits at 90% credibility level on the absolute branching fractions $\mathcal{B}$(Λ$^+_c$ → Σ + γ) < 2.6 x 10 -4 and $\mathcal{B}$(Ξ$^0_c$ → Ξ 0 γ) < 1.8 x 10 -4 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Precise Pore Engineering of fcu–Type Y–MOFs for One–Step C 2 H 4 Purification from Ternary C 2 H 6 /C 2 H 4 /C 2 H 2 Mixtures

The purification of C 2 H 4 from C 2 H 6 /C 2 H 4 /C 2 H 2 mixtures is of great significance in the chemical industry for C 2 H 4 production but remains a daunting task. Guided by powerful reticular chemistry principles, herein a systematic study is carried out to engineer pore dimensions and pore functionality of fcu-type Y-based metal–organic frameworks (Y-MOFs) through the construction of a series of eight new structures using linear dicarboxylate linkers with different length and functional groups. This study illustrates how delicate changes in pore size and pore surface chemistry can effectively influence the adsorption preference of C 2 H 6 , C 2 H 4 , and C 2 H 2 by the MOFs. Importantly, clear relations between pore size/pore surface polarity and C 2 adsorption selectivities of this series of MOFs are established. In particular, HIAM-326 built on a linker decorated with trifluoromethoxy group shows notably preferential adsorption of C 2 H 6 and C 2 H 2 over C 2 H 4 , with balanced C 2 H 2 /C 2 H 4 and C 2 H 6 /C 2 H 4 selectivities. Furthermore, this endows the compound with the capability of one-step purification of C 2 H 4 from C 2 H 6 /C 2 H 4 /C 2 H 2 ternary mixtures, which is validated by breakthrough measurements where high purity C 2 H 4 (99.9%+) can be obtained directly from the separation column. Its adsorption thermodynamics and underlying selective adsorption mechanisms are further revealed by ab initio calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Photodissociation Dynamics of Astrophysically Relevant Propyl Derivatives (C 3 H 7 X; X = CN, OH, HCO) at 157 nm Exploiting an Ultracompact Velocity Map Imaging Spectrometer: The (Iso)Propyl Channel

The photodissociation dynamics of astrophysically relevant propyl derivatives (C 3 H 7 X; X = CN, OH, HCO) at 157 nm exploiting an ultracompact velocity map imaging (UVMIS) setup has been reported. The successful operation of UVMIS allowed the exploration of the 157 nm photo dissociation of six (iso)propyl systems - n/i-propyl cyanide (C 3 H 7 CN), n/i-propyl alcohol (C 3 H 7 OH), and (iso)butanal (C 3 H 7 CHO) – to explore the C 3 H 7 loss channel. The distinct center-of-mass translational energy distributions for the i-C 3 H 7 X (X= CN, OH, HCO) could be explained through preferential excitation of the low frequency C-H bending modes of the formyl moiety compared to the higher frequency stretchings of the cyano and hydroxy moieties. Although the ionization energy of the n-C 3 H 7 radical exceeds the energy of a 157 nm photon, C 3 H 7 + was observed in the n-C 3 H 7 X (X= CN, OH, HCO) systems as a result of photoionization of vibrationally "hot" n-C 3 H 7 fragments, photoionization of i-C 3 H 7 after a hydrogen shift in vibrationally "hot" n-C 3 H 7 radicals, and/or two-photon ionization. Our experiments reveal that at least the isopropyl radical (i-C 3 H 7 ) and possibly the normal propyl radical (n-C 3 H 7 ) should be present in the interstellar medium and hence searched for by radio telescopes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗