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Letter

Redox-Based Spin Diversity in a 6-Oxophenalenoxyl System: Generation, ESR/ENDOR/TRIPLE, and Theoretical Studies of 2,5,8-Tri-tert-butylphenalenyl- 1,6-bis(olate) Salts

Supporting Info

Yasushi Morita,*^† Shinsuke Nishida,^† Junya Kawai,^† Kozo Fukui,^‡ Shigeaki Nakazawa,^‡ Kazunobu Sato,^‡ Daisuke Shiomi,^‡ Takeji Takui,*^‡ and Kazuhiro Nakasuji*^†

Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan, and Departments of Chemistry and Materials Science, Graduate School of Science, Osaka City University, Sumiyoshi-ku, Osaka 558-8585, Japan

Org. Lett., 2002, 4 (12), pp 1985–1988

DOI: 10.1021/ol020041v

Publication Date (Web): May 16, 2002

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

†

Osaka University.

‡

Osaka City University.

morita@chem.sci.osaka-u.ac.jp

Abstract

Novel open-shell molecular salts, 2,5,8-tri-tert-butylphenalenyl-1,6-bis(olate) salts, were designed on the basis of the 6-oxophenalenoxyl system and generated by the chemical reduction of 6-hydroxyphenalenone derivatives. ESR/ENDOR/TRIPLE measurements and DFT calculations provide unequivocal determination of the structure and spin density distribution, which demonstrate redox-based spin diversity of the 6-oxophenalenoxyl system.

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