Fragmentation Dynamics of Benzoyl Peroxide: Insights from Rotational Spectroscopy Article Swipe
Sergio Mato
,
Sofía Municio
,
José L. Alonso
,
Elena R. Alonso
,
Íker León
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpclett.5c02600
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpclett.5c02600
Benzoyl peroxide (BPO) represents a structurally simple yet hazardous organic peroxide with widespread applications across industrial and pharmaceutical domains. Despite its extensive use, detailed molecular-level understanding of its thermal instability remains limited. Here, we present the first rotational spectroscopy characterization of isolated BPO in the gas phase, enabled by laser ablation and supersonic jet expansion techniques. Our analysis reveals a C2-symmetric structure with quasi-perpendicular aromatic rings, in excellent agreement with crystallographic data. Quantum chemical calculations and topological analysis identify a stabilizing reciprocal n→π* interaction between adjacent carbonyl groups that may contribute to BPO's thermal resilience compared to other organic peroxides. Furthermore, we detect several photofragmentation products, including benzoic acid, benzyne, benzaldehyde, and benzophenone, providing insights into potential decomposition pathways. This molecular-level investigation bridges the gap between macroscopic hazard assessments and fundamental understanding of peroxide reactivity, with implications for safer handling and rational design of peroxide-based systems.
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- en
- Landing Page
- https://doi.org/10.1021/acs.jpclett.5c02600
- OA Status
- hybrid
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- 46
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- https://openalex.org/W4415701344
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https://doi.org/10.1021/acs.jpclett.5c02600Digital Object Identifier
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Fragmentation Dynamics of Benzoyl Peroxide: Insights from Rotational SpectroscopyWork title
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enPrimary language
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2025Year of publication
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2025-10-30Full publication date if available
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Sergio Mato, Sofía Municio, José L. Alonso, Elena R. Alonso, Íker LeónList of authors in order
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https://doi.org/10.1021/acs.jpclett.5c02600Publisher landing page
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YesWhether a free full text is available
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hybridOpen access status per OpenAlex
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https://doi.org/10.1021/acs.jpclett.5c02600Direct OA link when available
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| abstract_inverted_index.decomposition | 117 |
| abstract_inverted_index.investigation | 121 |
| abstract_inverted_index.understanding | 25, 131 |
| abstract_inverted_index.peroxide-based | 144 |
| abstract_inverted_index.pharmaceutical | 17 |
| abstract_inverted_index.molecular-level | 24, 120 |
| abstract_inverted_index.characterization | 39 |
| abstract_inverted_index.crystallographic | 70 |
| abstract_inverted_index.photofragmentation | 104 |
| abstract_inverted_index.quasi-perpendicular | 63 |
| abstract_inverted_index.<i>C</i><sub>2</sub>-symmetric | 60 |
| cited_by_percentile_year | |
| corresponding_author_ids | https://openalex.org/A5024624312 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 5 |
| corresponding_institution_ids | https://openalex.org/I108103353 |
| citation_normalized_percentile |