Kinetically Blocked Stable 5,6:12,13-Dibenzozethrene: A Laterally π-Extended Zethrene with Enhanced Diradical Character

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• 作者：Priya Yadav ; Soumyajit Das ; Hoa Phan ; Tun Seng Herng ; Jun Ding ; Jishan Wu
• 刊名：Organic Letters
• 出版年：2016
• 出版时间：June 17, 2016
• 年：2016
• 卷：18
• 期：12
• 页码：2886-2889
• 全文大小：379K
• 年卷期：0
• ISSN：1523-7052

文摘

Although the ground-state and physical properties of zethrene and recently invented 1,2:8,9-dibenzozethrene have been well studied, the other dibenzozethrene isomer, i.e., 5,6:12,13-dibenzozethrene, remained unexplored. A short synthetic route to a kinetically blocked stable 5,6:12,13-dibenzozethrene derivative 5 is presented. The ground state is found to be open-shell singlet experimentally, and the theoretical y₀ was enhanced to 0.414, which corroborates nicely with the experimental and theoretical singlet–triplet energy gap.