Author, as appears in the article.: Sanz-Novo, Miguel; Mato, Mauro; Leon, Iker; Echavarren, Antonio M.; Alonso, Jose L.;
Department: Química Analítica i Química Orgànica
URV's Author/s: ECHAVARREN PABLOS, ANTONIO / Mato Gómez, Mauro
Keywords: X-ray crystallography Valence isomerization Tautomerism Structure elucidation Spectroscopy Spectra Solid-state Signatures Shapeshifting molecules Rotational spectroscopy Reaction pathways Degenerate cope rearrangement C-13 nmr Bullvalene
Abstract: We report a state-of-the-art spectroscopic study of an archetypical barbaralone, conclusively revealing the valence tautomerism phenomena for this bistable molecular system. The two distinct 1- and 5-substituted valence tautomers have been isolated in a supersonic expansion for the first time and successfully characterized by high-resolution rotational spectroscopy. This work provides irrefutable experimental evidence of the [3,3]-rearrangement in barbaralones and highlights the use of rotational spectroscopy to analyze shape-shifting mixtures. Moreover, this observation opens the window toward the characterization of new fluxional systems in the isolation conditions of the gas phase and should serve as a reference point in the general understanding of valence tautomerism.
Thematic Areas: Química Medicina ii Medicina i Materiais Interdisciplinar General medicine General chemistry Farmacia Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: antoniomaria.echavarren@urv.cat
Author identifier: 0000-0002-6418-7930
Record's date: 2024-09-07
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://onlinelibrary.wiley.com/doi/10.1002/anie.202117045
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Angewandte Chemie (International Ed. Print). 61 (18): e202117045-
APA: Sanz-Novo, Miguel; Mato, Mauro; Leon, Iker; Echavarren, Antonio M.; Alonso, Jose L.; (2022). Shape-Shifting Molecules: Unveiling the Valence Tautomerism Phenomena in Bare Barbaralones. Angewandte Chemie (International Ed. Print), 61(18), e202117045-. DOI: 10.1002/anie.202117045
Article's DOI: 10.1002/anie.202117045
Entity: Universitat Rovira i Virgili
Journal publication year: 2022
Publication Type: Journal Publications
Repositori URV