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
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
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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
DOI：
10.1107/s2053229623002619
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发表时间：
2023
期刊：
影响因子：
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通讯作者：
Kass, Steven R.
中科院分区：
文献类型：
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作者：
Lovstedt, Alex;Dempsey, Stephen H.;Kass, Steven R.
合成了双（4-二正丁基氨基苯基）（吡啶-3-基）硼烷四聚体[系统名：2λ 4，4 λ 4，6 λ 4，8 λ4-tetrabora-1，3，5，7（1，3）-tetrapidinacycloctaphane-11，31，51，71-tetrakis（ylium）]，C132 H192 B4 N12，并进行了结晶。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。该环采用具有伪S4对称性的构象，这与该环系统的其他两个报道的例子非常不同。密度泛函理论（DFT）计算表明，三个报告的环构象的稳定性是依赖于B原子上的取代基，并在双（4-二丁基氨基苯基）（吡啶-3-基）硼烷四聚体中观察到的伪S4几何变得显着更稳定时，苯基或2，6-二甲基苯基基团连接到硼中心。
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.