Structure determination of a bis[4-(di-n-butylamino)phenyl](pyridin-3-yl)borane tetramer highlighting a unique geometric conformation of the core 16-membered ring,Acta Crystallographica Section C

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Structure determination of a bis[4-(di-n-butylamino)phenyl](pyridin-3-yl)borane tetramer highlighting a unique geometric conformation of the core 16-membered ring
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2023-04-05 , DOI: 10.1107/s2053229623002619
Alex Lovstedt ₁ , Stephen H Dempsey ₁ , Steven R Kass ₁

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The tetramer of bis(4-di-n-butylaminophenyl)(pyridin-3-yl)borane [systematic name: 2λ⁴,4λ⁴,6λ⁴,8λ⁴-tetrabora-1,3,5,7(1,3)-tetrapyridinacyclooctaphane-1¹,3¹,5¹,7¹-tetrakis(ylium)], C₁₃₂H₁₉₂B₄N₁₂, was synthesized unexpectedly and crystallized. Its structure contains an unusual 16-membered ring core made up of four (pyridin-3-yl)borane groups. The ring adopts a conformation with pseudo-S₄ symmetry that is very different from the two other reported examples of this ring system. Density functional theory (DFT) computations indicate that the stability of the three reported ring conformations is dependent on the substituents on the B atoms, and that the pseudo-S₄ geometry observed in the bis(4-dibutylaminophenyl)(pyridin-3-yl)borane tetramer becomes significantly more stable when phenyl or 2,6-dimethylphenyl groups are attached to the boron centers.

中文翻译：

双[4-(二正丁基氨基)苯基](吡啶-3-基)硼烷四聚体的结构测定突出了核心 16 元环的独特几何构象

bis(4-di- n -butylaminophenyl)(pyridin-3-yl)borane的四聚体[系统名称：2λ ⁴ ,4λ ⁴ ,6λ ⁴ ,8λ ⁴ -tetrabora-1,3,5,7(1,3 )-tetrapyridinacyclooctaphane-1 ¹ ,3 ¹ ,5 ¹ ,7 ¹ -tetrakis(ylium)], C ₁₃₂ H ₁₉₂ B ₄ N ₁₂意外合成并结晶。它的结构包含一个不寻常的 16 元环核，由四个（吡啶-3-基）硼烷基团组成。该环采用伪S _4构象对称性与该环系统的其他两个报告示例非常不同。密度泛函理论 (DFT) 计算表明，三个报告的环构象的稳定性取决于 B 原子上的取代基，并且在双（4-二丁基氨基苯基）（吡啶-3-基）中观察到的伪S ₄几何结构) 当苯基或 2,6-二甲基苯基连接到硼中心时，硼烷四聚体变得更加稳定。

更新日期：2023-04-05

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