Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicator

Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicator

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 45(2024), 14 vom: 30. Mai, Seite 1152-1159
1. Verfasser: Barrera, Yoshio (VerfasserIn)
Weitere Verfasser: Anderson, James S M
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2024
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Fukui function chemical reactivity conceptual density functional theory density functional theory general‐purpose reactivity indicator radical addition reactions
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