Orientation order and rotation mobility of nitroxide biradicals determined by quantitative simulation of EPR spectra
文献信息
Alexey V. Bogdanov, Andrey Kh. Vorobiev
The problem of quantitative numerical simulation of electron paramagnetic resonance (EPR) spectra of biradical probes in both isotropic and aligned media was solved for the first time. The models suitable for the description of the spectra of the probes, both in the rigid limit and in the presence of rotational motions, were developed and successfully applied to model systems. The simulation of EPR spectra allows obtaining the following information about the molecular structure and dynamics: the values of orientation order parameters, the type of rotation mobility and its quantitative characteristics, and the sign and value of the spin exchange constant of the biradical. Model systems used in this work include solutions of nitroxide biradicals in a viscous solvent (squalane) in the range of temperatures 100–370 K and in the aligned liquid crystal n-octylcyanobiphenyl (8CB, 100–298.5 K). Unexpectedly, it was found that in 8CB the main orientation axis of the biradical molecule is perpendicular to the longest molecular axis.
期刊推荐

Israel Journal of Chemistry

Helvetica Chimica Acta

Science Progress

Kinetics and Catalysis

Pure and Applied Chemistry

Journal of Heterocyclic Chemistry

Journal of Physics and Chemistry of Solids

Proceedings of the National Academy of Sciences of the United States of America

Journal of Catalysis

Journal of Medicinal Chemistry
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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