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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Favoring Heterotrimeric Boroxine Formation Using an Internal Lewis Base: A Computational Study
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Favoring Heterotrimeric Boroxine Formation Using an Internal Lewis Base: A Computational Study

机译：使用内部路易斯碱有利于异三聚硼氧烷的形成：计算研究

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摘要

Heterotrimeric arylboroxines can be favorably formed by designing one of the arylboronic acid monomers to contain a pendant Lewis base. Using density functional theory (B3LYP//6-311+G) calculations including Poisson-Boltzmann implicit solvent, we found that AB2 trimeric arylboroxines were thermodynamically favored over A2B, A3, or B3, where A and B are monomeric arylboronic acids with and without a pendant Lewis base, respectively. The most stable AB2 trimers were formed when the B monomer contained electron-withdrawing substituents, particularly halogens in the para-position or π-acceptors in the meta-position. On the other hand, adding different para-substituents to the A monomer did not significantly change the energetics. Our calculations also suggest that ABC trimers with three different monomers will not be significantly favored over AB2 trimers when making small electronic perturbations, by changing the substituents on each monomer.
机译：通过设计其中一种芳基硼酸单体包含侧链路易斯碱，可以有利地形成杂三聚芳基硼氧烷。使用包括Poisson-Boltzmann隐式溶剂在内的密度泛函理论（B3LYP // 6-311 + G）计算，我们发现AB2三聚芳基硼氧烷在热力学上优于A2B，A3或B3，其中A和B是有或没有的芳基硼酸单体垂坠的刘易斯底座。当B单体包含吸电子取代基，特别是对位的卤素或间位的π-受体时，形成最稳定的AB2三聚体。另一方面，向A单体中添加不同的对位取代基并没有显着改变能量。我们的计算还表明，通过改变每个单体上的取代基，在进行小的电子扰动时，具有三种不同单体的ABC三聚体将不会比AB2三聚体明显受青睐。

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