Issue 30, 2024

Computational methods for investigating organic radical species

Abstract

Computational analysis of organic radical species presents significant challenges. This study compares the efficacy of various DFT and wavefunction methods in predicting radical stabilisation energies, bond dissociation energies, and redox potentials for organic radicals. The hybrid meta-GGA M062X-D3(0), and the range-separated hybrids ωB97M-V and ωB97M-D3(BJ) emerged as the most reliable functionals, consistently providing accurate predictions across different basis sets including 6-311G**, cc-pVTZ, and def2-TZVP.

Graphical abstract: Computational methods for investigating organic radical species

Article information

Article type
Paper
Submitted
02 Apr 2024
Accepted
27 Jun 2024
First published
02 Jul 2024
This article is Open Access
Creative Commons BY license

Org. Biomol. Chem., 2024,22, 6166-6173

Computational methods for investigating organic radical species

T. Renningholtz, E. R. X. Lim, M. J. James and C. Trujillo, Org. Biomol. Chem., 2024, 22, 6166 DOI: 10.1039/D4OB00532E

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