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The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations

Kizashi Yamaguchi 1,2, Hiroshi Isobe 3, Mitsuo Shoji 4,Takashi Kawakami 5,
and Koichi Miyagawa 4

 

Molecules 2023, 28(20), 7119

 

1 SANKEN, Osaka University, Ibaraki 567-0047, Osaka, Japan

2 Center for Quantum Information and Quantum Biology (QIQB), Osaka University, Toyonaka 560-0043, Osaka, Japan

3 Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530, Okayama, Japan

4 Center for Computational Sciences, University of Tsukuba, Tsukuba 305-8577, Ibaraki, Japan

5 Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Osaka, Japan

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