Carbon-Bridged Phenylene-Vinylenes: On the Common Diradicaloid Origin of Their Photonic and Chemical Properties
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- Rafael C. González-Cano
- Department of Physical Chemistry, University of Málaga, Campus de Teatinos s/n, Málaga 29071, Spain
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- Simone Di Motta
- Dipartimento di Chimica ‘G. Ciamician’, Università di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
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- Xiaozhang Zhu
- Department of Chemistry, School of Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
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- Juan. T. López Navarrete
- Department of Physical Chemistry, University of Málaga, Campus de Teatinos s/n, Málaga 29071, Spain
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- Hayato Tsuji
- Department of Chemistry, School of Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
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- Eiichi Nakamura
- Department of Chemistry, School of Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
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- Fabrizia Negri
- Dipartimento di Chimica ‘G. Ciamician’, Università di Bologna, Via F. Selmi, 2, 40126 Bologna, Italy
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- Juan Casado
- Department of Physical Chemistry, University of Málaga, Campus de Teatinos s/n, Málaga 29071, Spain
書誌事項
- 公開日
- 2017-10-09
- 資源種別
- journal article
- DOI
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- 10.1021/acs.jpcc.7b08011
- 公開者
- American Chemical Society (ACS)
この論文をさがす
説明
In this paper, experimental and computational investigations are combined to analyze the impact of the diradical character in the photonic and chemical properties of two tetracyano quinodimethane derivatives of phenylene-vinylenes. The photonic properties are evaluated with high-level quantum-chemical calculations and are rationalized in the context of the four-level model typical of diradical molecules, including one triplet and three singlet states, whereas the diradical extent in the ground electronic state is shown to be the driving force for the dimerization reactions. To this end DFT, CASSCF, and CASPT2//CASSCF calculations are carried out and complemented with experimental UV–vis–NIR absorption and emission measurements, as a function of the temperature along with resonance Raman spectroscopy investigations. The study of diradical molecules with enhanced chemical stability in the framework of organic electronics is an important field of research in organic π-conjugated molecules with direct applica...
収録刊行物
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- The Journal of Physical Chemistry C
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The Journal of Physical Chemistry C 121 (41), 23141-23148, 2017-10-09
American Chemical Society (ACS)
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詳細情報 詳細情報について
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- CRID
- 1360004233134828032
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- ISSN
- 19327455
- 19327447
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- 資料種別
- journal article
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- データソース種別
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- Crossref
- KAKEN
- OpenAIRE
