A Weakly Antiferromagnetically Coupled Biradical Combining Verdazyl with Nitronylnitroxide Units.,ChemPlusChem

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A Weakly Antiferromagnetically Coupled Biradical Combining Verdazyl with Nitronylnitroxide Units.
ChemPlusChem ( IF 3.0 ) Pub Date : 2019-12-14 , DOI: 10.1002/cplu.201900709
Pavel V Petunin _{1,

2} , Tatyana V Rybalova _{3,

4} , Marina E Trusova ₁ , Mikhail N Uvarov _{4,

5} , Maxim S Kazantsev ₃ , Evgeny A Mostovich ₄ , Lars Postulka ₆ , Paul Eibisch ₆ , Bernd Wolf ₆ , Michael Lang ₆ , Pavel S Postnikov ₁ , Martin Baumgarten ₇

Affiliation

An antiferromagnetically (AFM) coupled biradical based on oxoverdazyl and nitronylnitroxide was synthesized in 46 % yield using Sonogashira coupling. The obtained heterobiradical evidenced distinct properties of both radical entities in solution. Depending on the solvent, the prepared biradical crystallized in two different forms. SQUID magnetization measurements on Form II showed coupling constants JintraII /kB =-2.1 K and zJinterII /kB =-11.5 K. Consequently, total intermolecular exchange interactions are five times larger than the intramolecular ones. Further, DFT calculations explained this phenomenon and indicated the advantage of Form I for further in-depth investigations.

中文翻译：

一种弱反铁磁耦合的双自由基结合 Verdazyl 与硝酰硝基单元。

使用 Sonogashira 偶联，以 46% 的产率合成了基于 oxoverdazyl 和硝酰氮氧化物的反铁磁 (AFM) 偶联双自由基。获得的异双自由基证明了溶液中两种自由基实体的不同性质。根据溶剂的不同，制备的双自由基以两种不同的形式结晶。对 Form II 的 SQUID 磁化测量显示耦合常数 JintraII /kB = -2.1 K 和 zJinterII /kB = -11.5 K。因此，总的分子间交换相互作用是分子内交换相互作用的五倍。此外，DFT 计算解释了这种现象，并指出了表格 I 的优势，可用于进一步深入调查。

更新日期：2020-01-14

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