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Theoretical Study of the Extent of Intersystem Crossing in the O((3)P) + C(6)H(6) Reaction with Experimental Validation

[Image: see text] The extent of intersystem crossing in the O((3)P) + C(6)H(6) reaction, a prototypical system for spin-forbidden reactions in oxygenated aromatic molecules, is theoretically evaluated for the first time. Calculations are performed using nonadiabatic transition-state theory coupled w...

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Detalles Bibliográficos
Autores principales:	Cavallotti, Carlo, De Falco, Carlo, Pratali Maffei, Luna, Caracciolo, Adriana, Vanuzzo, Gianmarco, Balucani, Nadia, Casavecchia, Piergiorgio
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016199/ https://www.ncbi.nlm.nih.gov/pubmed/33125250 http://dx.doi.org/10.1021/acs.jpclett.0c02866

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