Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds <i>via</i> group additivity

Pappijn, Cato A. R.; Van de Vijver, Ruben; Sabbe, Maarten K.; Reyniers, Marie-Françoise; Marin, Guy B.; Van Geem, Kevin M.

doi:10.1039/d4cp00726c

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp00726c

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Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity

Cato A. R. Pappijn,

Ruben Van de Vijver,

Maarten K. Sabbe

et al.

Abstract: New group additivity models are developed based on a newly generated ab initio dataset of 316 reaction rate coefficients that enable the modeling of a broad range of intermolecular hydrogen abstractions of nitrogen-containing components.

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Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity

Abstract: New group additivity models are developed based on a newly generated ab initio dataset of 316 reaction rate coefficients that enable the modeling of a broad range of intermolecular hydrogen abstractions of nitrogen-containing components.

Cited by 0 publications

References 42 publications

No citations

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