Entropy-controlled biradical–quinoid isomerization of a π-conjugated delocalized biradical

Literature Information

Publication Date 2014-11-17
DOI 10.1039/C4CP04606D
Impact Factor 3.676
Authors

Katsuya Mutoh, Yuki Nakagawa, Sayaka Hatano, Yoichi Kobayashi


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Abstract

Biradicaloid species have been extensively studied for their characteristic features in electric conductivity, magnetism, and optical nonlinearity. Theoretical investigations of rigid biradicaloid species have been suggesting that they are represented as a resonance hybrid of open-shell biradical and closed-shell quinoid structures. However, much is still unknown about flexible biradicaloid species whether the activation free energy barrier between these states exists or not. Herein, we investigated the thermal isomerization from the photogenerated unstable biradical to the stable quinoid species observed for the photochromic dimer of a bisimidazolyl radical and found that the large negative activation entropy for the valence isomerization causes the activation free energy barrier between these two states.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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