Sufficient driving force for quinoidal isoindigo-based diradicaloids with tunable diradical characters

Literature Information

Publication Date 2023-12-13
DOI 10.1039/D3CP05199D
Impact Factor 3.676
Authors

Li Shen, Xiaobo Gao, Zhanqing Chang, Changhao Zhang, Yue Li, Jitao Lu, Qingguo Meng, Qian Wu


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Abstract

Stable organic π-conjugated diradcialoids with tunable diradical characters can profoundly affect emerging technology. Over the past years, great efforts have been devoted to studying the structure-diradical character relationship in diradicaloids. Herein, a series of quinoidal isoindigo (IID) compounds with different attached terminal end groups were designed. Detailed analysis focuses on elucidating the driving force for evoking and enhancing the diradical character in the quinoidal IID systems. The arylene units of the IID core and the bridged aromatic units determine the contribution of the open-shell diradical form in the ground state. Diradical character y0 correlates well with bond length alternation (BLA), the total HOMA, and the total NICS(1)zz, and it is tuned by bridged aromatic units and terminal end groups in symmetric systems. The zwitterionic character weakens the diradical character in asymmetric systems to different extents. This work contributes to the deep understanding of evoking and enhancing the diradical character in quinoidal IID-based diradcialoids, providing useful guidelines to produce new molecules with desirable properties.

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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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