A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations

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A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations. / Gleeson, Ronan; Andersen, Cecilie Lindholm; Rapta, Peter; Machata, Peter; Christensen, Jørn Bolstad; Hammerich, Ole; Sauer, Stephan P. A.

I: International Journal of Molecular Sciences (Online), Bind 24, Nr. 4, 3447, 08.02.2023.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Gleeson, R, Andersen, CL, Rapta, P, Machata, P, Christensen, JB, Hammerich, O & Sauer, SPA 2023, 'A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations', International Journal of Molecular Sciences (Online), bind 24, nr. 4, 3447. https://doi.org/10.3390/ijms24043447

APA

Gleeson, R., Andersen, C. L., Rapta, P., Machata, P., Christensen, J. B., Hammerich, O., & Sauer, S. P. A. (2023). A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations. International Journal of Molecular Sciences (Online), 24(4), [3447]. https://doi.org/10.3390/ijms24043447

Vancouver

Gleeson R, Andersen CL, Rapta P, Machata P, Christensen JB, Hammerich O o.a. A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations. International Journal of Molecular Sciences (Online). 2023 feb. 8;24(4). 3447. https://doi.org/10.3390/ijms24043447

Author

Gleeson, Ronan ; Andersen, Cecilie Lindholm ; Rapta, Peter ; Machata, Peter ; Christensen, Jørn Bolstad ; Hammerich, Ole ; Sauer, Stephan P. A. / A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations. I: International Journal of Molecular Sciences (Online). 2023 ; Bind 24, Nr. 4.

Bibtex

@article{1479dfebb87d4fb18b093d26ca1c2fce,
title = "A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N{\textquoteright},N{\textquoteright}-Tetrasubstituted p-Phenylenediamine Radical Cations",
abstract = "A test set of N,N,N{\textquoteright},N{\textquoteright}-tetrasubstituted p-phenylenediamines are experimentally explored using ESR (electron spin resonance) spectroscopy and analysed from a computational standpoint thereafter. This computational study aims to further aid structural characterisation by comparing experimental ESR hyperfine coupling constants (hfccs) with computed values calculated using ESR-optimised “J-style” basis sets (6-31G(d,p)-J, 6-31G(d,p)-J, 6-311++G(d,p)-J, pcJ-1, pcJ-2 and cc-pVTZ-J) and hybrid-DFT functionals (B3LYP, PBE0, TPSSh, ωB97XD) as well as MP2. PBE0/6-31g(d,p)-J with a polarised continuum solvation model (PCM) correlated best with the experiment, giving an R2 value of 0.8926. A total of 98% of couplings were deemed satisfactory, with five couplings observed as outlier results, thus degrading correlation values significantly. A higher-level electronic structure method, namely MP2, was sought to improve outlier couplings, but only a minority of couples showed improvement, whilst the remaining majority of couplings were negatively degraded.",
author = "Ronan Gleeson and Andersen, {Cecilie Lindholm} and Peter Rapta and Peter Machata and Christensen, {J{\o}rn Bolstad} and Ole Hammerich and Sauer, {Stephan P. A.}",
year = "2023",
month = feb,
day = "8",
doi = "10.3390/ijms24043447",
language = "English",
volume = "24",
journal = "International Journal of Molecular Sciences (Online)",
issn = "1661-6596",
publisher = "MDPI AG",
number = "4",

}

RIS

TY - JOUR

T1 - A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N’,N’-Tetrasubstituted p-Phenylenediamine Radical Cations

AU - Gleeson, Ronan

AU - Andersen, Cecilie Lindholm

AU - Rapta, Peter

AU - Machata, Peter

AU - Christensen, Jørn Bolstad

AU - Hammerich, Ole

AU - Sauer, Stephan P. A.

PY - 2023/2/8

Y1 - 2023/2/8

N2 - A test set of N,N,N’,N’-tetrasubstituted p-phenylenediamines are experimentally explored using ESR (electron spin resonance) spectroscopy and analysed from a computational standpoint thereafter. This computational study aims to further aid structural characterisation by comparing experimental ESR hyperfine coupling constants (hfccs) with computed values calculated using ESR-optimised “J-style” basis sets (6-31G(d,p)-J, 6-31G(d,p)-J, 6-311++G(d,p)-J, pcJ-1, pcJ-2 and cc-pVTZ-J) and hybrid-DFT functionals (B3LYP, PBE0, TPSSh, ωB97XD) as well as MP2. PBE0/6-31g(d,p)-J with a polarised continuum solvation model (PCM) correlated best with the experiment, giving an R2 value of 0.8926. A total of 98% of couplings were deemed satisfactory, with five couplings observed as outlier results, thus degrading correlation values significantly. A higher-level electronic structure method, namely MP2, was sought to improve outlier couplings, but only a minority of couples showed improvement, whilst the remaining majority of couplings were negatively degraded.

AB - A test set of N,N,N’,N’-tetrasubstituted p-phenylenediamines are experimentally explored using ESR (electron spin resonance) spectroscopy and analysed from a computational standpoint thereafter. This computational study aims to further aid structural characterisation by comparing experimental ESR hyperfine coupling constants (hfccs) with computed values calculated using ESR-optimised “J-style” basis sets (6-31G(d,p)-J, 6-31G(d,p)-J, 6-311++G(d,p)-J, pcJ-1, pcJ-2 and cc-pVTZ-J) and hybrid-DFT functionals (B3LYP, PBE0, TPSSh, ωB97XD) as well as MP2. PBE0/6-31g(d,p)-J with a polarised continuum solvation model (PCM) correlated best with the experiment, giving an R2 value of 0.8926. A total of 98% of couplings were deemed satisfactory, with five couplings observed as outlier results, thus degrading correlation values significantly. A higher-level electronic structure method, namely MP2, was sought to improve outlier couplings, but only a minority of couples showed improvement, whilst the remaining majority of couplings were negatively degraded.

U2 - 10.3390/ijms24043447

DO - 10.3390/ijms24043447

M3 - Journal article

C2 - 36834859

VL - 24

JO - International Journal of Molecular Sciences (Online)

JF - International Journal of Molecular Sciences (Online)

SN - 1661-6596

IS - 4

M1 - 3447

ER -

ID: 335342778