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Peer-reviewedCC BY-NC 4.0Angewandte Chemie (International Ed. in English)

Methane Activation by B5 + Toward a CB5H2 + Isomer Containing a Planar Tetracoordinate Carbon Atom

  • Qin‐Wei Zhang1
  • Qiang Chen1
  • Fernando Murillo2
  • Filiberto Ortíz‐Chi2
  • Rui‐Nan Yuan1
  • Fernando Martínez‐Villarino2
  • Aura Gómez‐Heredia2
  • Hong Niu1
  • Rui Wei1
  • Jiao‐Jiao Chen3
  • Yan‐Bo Wu1
  • Gabriel Merino2
  1. 1Key Laboratory of Energy Storage Materials Innovation and Integration of Shanxi Province Institute of Molecular Science Shanxi University Taiyuan China
  2. 2Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida Mérida Yucatán México
  3. 3School of Mathematics and Physics North China Electric Power University Beijing China
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Abstract

Planar tetracoordinate carbon (ptC) motifs have been identified predominantly in the global‐minimum structures of gas‐phase clusters generated through laser ablation, limiting access to alternative kinetically persistent structures. Here, gas‐phase reactions of mass‐selected B5 + clusters with methane at room temperature yield CB5H2 + through H2 elimination, as established by time‐of‐flight mass spectrometry, isotope labeling, and kinetic measurements. Electronic‐structure calculations identify a low‐lying ptC‐containing isomer accessible from the nascent dehydrogenation product through a multistep rearrangement pathway. Microcanonical analysis indicates that a fraction of the nascent dehydrogenation product population can overcome the highest barrier before collisional deactivation. Once collisionally stabilized, this species is predicted to be kinetically persistent under the experimental conditions. Its bonding pattern combines localized C–B interactions with multicenter σ and π delocalization across the CB5 framework. These results establish CB5H2 + formation and provide computational support for access to a low‐lying ptC‐containing system.

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Cite

BibTeXRIS
BibTeX
@article{zhang2026methane,
  title = {{Methane Activation by B5 + Toward a CB5H2 + Isomer Containing a Planar Tetracoordinate Carbon Atom}},
  author = {Qin‐Wei Zhang and Qiang Chen and Fernando Murillo and Filiberto Ortíz‐Chi and Rui‐Nan Yuan and Fernando Martínez‐Villarino and Aura Gómez‐Heredia and Hong Niu and Rui Wei and Jiao‐Jiao Chen and Yan‐Bo Wu and Gabriel Merino},
  journal = {Angewandte Chemie (International Ed. in English)},
  year = {2026},
  month = sep,
  doi = {10.1002/anie.3185665},
  url = {https://doi.org/10.1002/anie.3185665},
  note = {CC BY-NC 4.0},
}
RIS
TY  - JOUR
TI  - Methane Activation by B5 + Toward a CB5H2 + Isomer Containing a Planar Tetracoordinate Carbon Atom
AU  - Qin‐Wei Zhang
AU  - Qiang Chen
AU  - Fernando Murillo
AU  - Filiberto Ortíz‐Chi
AU  - Rui‐Nan Yuan
AU  - Fernando Martínez‐Villarino
AU  - Aura Gómez‐Heredia
AU  - Hong Niu
AU  - Rui Wei
AU  - Jiao‐Jiao Chen
AU  - Yan‐Bo Wu
AU  - Gabriel Merino
PY  - 2026
DA  - 2026/09/19
JO  - Angewandte Chemie (International Ed. in English)
DO  - 10.1002/anie.3185665
UR  - https://doi.org/10.1002/anie.3185665
AB  - Planar tetracoordinate carbon (ptC) motifs have been identified predominantly in the global‐minimum structures of gas‐phase clusters generated through laser ablation, limiting access to alternative kinetically persistent structures. Here, gas‐phase reactions of mass‐selected B5 + clusters with methane at room temperature yield CB5H2 + through H2 elimination, as established by time‐of‐flight mass spectrometry, isotope labeling, and kinetic measurements. Electronic‐structure calculations identify a low‐lying ptC‐containing isomer accessible from the nascent dehydrogenation product through a multistep rearrangement pathway. Microcanonical analysis indicates that a fraction of the nascent dehydrogenation product population can overcome the highest barrier before collisional deactivation. Once collisionally stabilized, this species is predicted to be kinetically persistent under the experimental conditions. Its bonding pattern combines localized C–B interactions with multicenter σ and π delocalization across the CB5 framework. These results establish CB5H2 + formation and provide computational support for access to a low‐lying ptC‐containing system.
SN  - 1433-7851
SN  - 1521-3773
ER  -