π-Stacking effects on the EPR parameters of a prototypical DNA spin label

Frecuş, Bogdan; Rinkevičius, Žilvinas; Ågren, Hans

doi:10.1039/c3cp51129d

Cited by 3 publications

(2 citation statements)

References 54 publications

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“…The correlation diagrams presented above signify the robustness of V N in representing the HFCCs of nitroxide radicals. It is worth mentioning that factors such as solvent polarity, noncovalent interactions, temperature, pH, and physical state of the sample can influence the HFCC values, − which are not considered in the present study. Nevertheless, our study demonstrated the usefulness of V N values to capture subtle changes associated with the steric and electronic nature of the substituents in nitroxide radicals.…”

Section: Resultsmentioning

confidence: 99%

Unraveling the Isotropic Hyperfine Coupling Constants of Nitroxide Radicals via Molecular Electrostatic Potential Analysis

Thamleena,

Mathew,

Sajith

2024

J. Phys. Chem. A

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Nitroxide radicals have wide and promising applications as organic magnetic materials. Modulating the isotropic hyperfine coupling constants (HFCCs) of these radicals through proper structural design is an effective strategy for their application as spin probes and spin labels. In the present work, density functional theory calculations were carried out to develop a robust descriptor based on the molecular electrostatic potential for nitrogen HFCCs of nitroxide radicals. Forty nitroxide radicals from five distinct classes, namely, derivatives of cyclic, acyclic, imino, nitronyl, and benzimidazole nitronyl nitroxides, were selected, and the molecular electrostatic potential (MESP) at the nitrogen atom (V N ) of the NO moiety was calculated. The V N values efficiently capture the electronic changes associated with the steric and electronic nature of these systems. A significant correlation between V N values and the experimental HFCCs of nitrogen nuclei demonstrates the applicability of V N as a simple and efficient descriptor for monitoring HFCCs. Furthermore, a good correlation between V N and experimental nitrogen HFCCs for each class of nitroxide radicals indicates the use of V N in the evaluation of the magnetic nature of the nitroxide radicals. The findings in this work are expected to facilitate the design of novel nitroxide radicals with desirable magnetic properties based on MESP topology analysis.

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Section: Resultsmentioning

confidence: 99%

Unraveling the Isotropic Hyperfine Coupling Constants of Nitroxide Radicals via Molecular Electrostatic Potential Analysis

Thamleena,

Mathew,

Sajith

2024

J. Phys. Chem. A

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“…pep stacking interactions have been widely have been extensively reported in many areas such as organic synthesis [43,44], polymer chemistry [45e47], luminescent properties [48,49], the structures of biological macromolecules [50], and so on [51,52]. The nature of pep stacking interactions is formed by electron complementarity.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, structure, characterization and fluorescent properties of Ag+ complexes with extended π⋯π interactions

Huang

Yan

et al. 2015

Journal of Molecular Structure

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Gauge-origin dependence in electronic g-tensor calculations

Glasbrenner

Vogler

Ochsenfeld

2018

The Journal of Chemical Physics

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We present a benchmark study on the gauge-origin dependence of the electronic g-tensor using data from unrestricted density functional theory calculations with the spin-orbit mean field ansatz. Our data suggest in accordance with previous studies that g-tensor calculations employing a common gauge-origin are sufficiently accurate for small molecules; however, for extended molecules, the introduced errors can become relevant and significantly exceed the basis set error. Using calculations with the spin-orbit mean field ansatz and gauge-including atomic orbitals as a reference, we furthermore show that the accuracy and reliability of common gauge-origin approaches in larger molecules depends strongly on the locality of the spin density distribution. We propose a new pragmatic ansatz for choosing the gauge-origin which takes the spin density distribution into account and gives reasonably accurate values for molecules with a single localized spin center. For more general cases like molecules with several spatially distant spin centers, common gauge-origin approaches are shown to be insufficient for consistently achieving high accuracy. Therefore the computation of g-tensors using distributed gauge-origin methods like gauge-including atomic orbitals is considered as the ideal approach and is recommended for larger molecular systems.

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π-Stacking effects on the EPR parameters of a prototypical DNA spin label

Cited by 3 publications

References 54 publications

Unraveling the Isotropic Hyperfine Coupling Constants of Nitroxide Radicals via Molecular Electrostatic Potential Analysis

Unraveling the Isotropic Hyperfine Coupling Constants of Nitroxide Radicals via Molecular Electrostatic Potential Analysis

Synthesis, structure, characterization and fluorescent properties of Ag+ complexes with extended π⋯π interactions

Gauge-origin dependence in electronic g-tensor calculations

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