Peer-reviewedCC BY 4.0JACS Au14 Oct 2026

Experimental and Computational Investigation into the Formation, Rearrangements, and Capture of Carbonyl-Substituted Bicyclobutonium and Related Cations

Yi Xiao^1,2
Aymen Benchouche³
Zhi-Jie Niu¹
Philipp Spieß¹
Teresa Antón-Cánovas¹
Daniel Kaiser¹
Pier Alexandre Champagne³
Nuno Maulide^1,2

¹University of Vienna , , Währinger Str. 38 , ,
²CeMM Research Center for Molecular Medicine of the Austrian Academy of Sciences , Lazarettgasse 14, AKH BT25.3 , ,
³New Jersey Institute of Technology , , , ,

Abstract

We report the combined experimental and computational investigation of systems involving carbonyl-containing bicyclobutonium cation intermediates generated by I(III)-mediated oxidative Umpolung or acylation of cyclobutenes. The regio- and diastereoselectivity of their nucleophilic capture relies on the in situ formation of “locked” oxocarbenium intermediates and “unlocked” cyclobutyl cations.

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Cite

BibTeX RIS

BibTeX

@article{xiao2026experimental,
  title = {{Experimental and Computational Investigation into the Formation, Rearrangements, and Capture of Carbonyl-Substituted Bicyclobutonium and Related Cations}},
  author = {Yi Xiao and Aymen Benchouche and Zhi-Jie Niu and Philipp Spieß and Teresa Antón-Cánovas and Daniel Kaiser and Pier Alexandre Champagne and Nuno Maulide},
  journal = {JACS Au},
  year = {2026},
  month = oct,
  doi = {10.1021/jacsau.6c01309},
  url = {https://pubs.acs.org/jaaucr/article/6/10/5961/5451429/Experimental-and-Computational-Investigation-into},
  note = {CC BY 4.0},
}

RIS

TY  - JOUR
TI  - Experimental and Computational Investigation into the Formation, Rearrangements, and Capture of Carbonyl-Substituted Bicyclobutonium and Related Cations
AU  - Yi Xiao
AU  - Aymen Benchouche
AU  - Zhi-Jie Niu
AU  - Philipp Spieß
AU  - Teresa Antón-Cánovas
AU  - Daniel Kaiser
AU  - Pier Alexandre Champagne
AU  - Nuno Maulide
PY  - 2026
DA  - 2026/10/14
JO  - JACS Au
DO  - 10.1021/jacsau.6c01309
UR  - https://pubs.acs.org/jaaucr/article/6/10/5961/5451429/Experimental-and-Computational-Investigation-into
AB  - We report the combined experimental and computational investigation of systems involving carbonyl-containing bicyclobutonium cation intermediates generated by I(III)-mediated oxidative Umpolung or acylation of cyclobutenes. The regio- and diastereoselectivity of their nucleophilic capture relies on the in situ formation of “locked” oxocarbenium intermediates and “unlocked” cyclobutyl cations.
SN  - 2691-3704
ER  -