Computational methods for investigating organic radical species

Tim Renningholtz; Ethan R.X. Lim; Michael J. James; Cristina Trujillo

doi:10.1039/d4ob00532e

Computational methods for investigating organic radical species

Tim Renningholtz, Ethan R.X. Lim, Michael J. James^*, Cristina Trujillo^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	6166-6173
Number of pages	8
Journal	Organic and Biomolecular Chemistry
Volume	22
Issue number	30
Early online date	2 Jul 2024
DOIs	https://doi.org/10.1039/d4ob00532e
Publication status	Published - 14 Aug 2024

Access to Document

10.1039/d4ob00532eLicence: CC BY

Cite this

@article{df81ffa5df6744a88231a66601d35dd6,

title = "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.",

author = "Tim Renningholtz and Lim, {Ethan R.X.} and James, {Michael J.} and Cristina Trujillo",

note = "Publisher Copyright: {\textcopyright} 2024 The Royal Society of Chemistry.",

year = "2024",

month = aug,

day = "14",

doi = "10.1039/d4ob00532e",

language = "English",

volume = "22",

pages = "6166--6173",

journal = "Organic and Biomolecular Chemistry",

issn = "1477-0520",

publisher = "Royal Society of Chemistry",

number = "30",

}

TY - JOUR

T1 - Computational methods for investigating organic radical species

AU - Renningholtz, Tim

AU - Lim, Ethan R.X.

AU - James, Michael J.

AU - Trujillo, Cristina

PY - 2024/8/14

Y1 - 2024/8/14

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85198919401&partnerID=8YFLogxK

U2 - 10.1039/d4ob00532e

DO - 10.1039/d4ob00532e

M3 - Article

C2 - 39012651

AN - SCOPUS:85198919401

SN - 1477-0520

VL - 22

SP - 6166

EP - 6173

JO - Organic and Biomolecular Chemistry

JF - Organic and Biomolecular Chemistry

IS - 30

ER -

Computational methods for investigating organic radical species

Abstract

Access to Document

Other files and links

Fingerprint

Cite this