Spectroscopic Observation of the Triplet Diradical State of a Cyclobutadiene
Correction(s) for this article
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Berichtigung: Spectroscopic Observation of the Triplet Diradical State of a Cyclobutadiene
- Arseni Kostenko,
- Boris Tumanskii,
- Yuzuru Kobayashi,
- Masaaki Nakamoto,
- Akira Sekiguchi,
- Yitzhak Apeloig,
- Volume 132Issue 29Angewandte Chemie
- pages: 11794-11794
- First Published online: July 6, 2020
Dr. Arseni Kostenko
Schulich Faculty of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion-Israel Institute of Technology, Haifa, 32000 Israel
Search for more papers by this authorCorresponding Author
Dr. Boris Tumanskii
Schulich Faculty of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion-Israel Institute of Technology, Haifa, 32000 Israel
Search for more papers by this authorDr. Yuzuru Kobayashi
Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki, 305-8571 Japan
Search for more papers by this authorDr. Masaaki Nakamoto
Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki, 305-8571 Japan
Search for more papers by this authorCorresponding Author
Prof. Akira Sekiguchi
Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki, 305-8571 Japan
Interdisciplinary Research Center for Catalytic Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki, 305-8565 Japan
Search for more papers by this authorCorresponding Author
Prof. Yitzhak Apeloig
Schulich Faculty of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion-Israel Institute of Technology, Haifa, 32000 Israel
Search for more papers by this authorDr. Arseni Kostenko
Schulich Faculty of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion-Israel Institute of Technology, Haifa, 32000 Israel
Search for more papers by this authorCorresponding Author
Dr. Boris Tumanskii
Schulich Faculty of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion-Israel Institute of Technology, Haifa, 32000 Israel
Search for more papers by this authorDr. Yuzuru Kobayashi
Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki, 305-8571 Japan
Search for more papers by this authorDr. Masaaki Nakamoto
Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki, 305-8571 Japan
Search for more papers by this authorCorresponding Author
Prof. Akira Sekiguchi
Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki, 305-8571 Japan
Interdisciplinary Research Center for Catalytic Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki, 305-8565 Japan
Search for more papers by this authorCorresponding Author
Prof. Yitzhak Apeloig
Schulich Faculty of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion-Israel Institute of Technology, Haifa, 32000 Israel
Search for more papers by this authorAbstract
Tetrakis(trimethylsilyl)cyclobuta-1,3-diene (1) was subjected to a temperature-dependent EPR study to allow the first spectroscopic observation of a triplet diradical state of a cyclobutadiene (2). From the temperature dependent EPR absorption area we derive a singlet→triplet (1→2) energy gap, EST, of 13.9 kcal mol−1, in agreement with calculated values. The zero-field splitting parameters D=0.171 cm−1, E=0 cm−1 are accurately reproduced by DFT calculations. The triplet diradical 2 is thermally accessible at moderate temperatures. It is not an intermediate in the thermal cycloreversion of cyclobutadiene to two acetylene molecules.
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