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Polymorphism of a model arylboronic azaester: Combined experimental and computational studies

机译：模型芳基硼氮氮杂酸酯的多态性：结合实验和计算研究

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摘要

Two polymorphic structures of the model arylboronic azaester 6-butyl-2-(4′-bromophenyl)-(N-B)-1,3,6,2-dioxazaborocane [p-BrC _6H_4BO_2(C_2H_4) _2NBu] give different ~(13)C CP/MAS solid-state NMR spectra with the carbon chemical shifts systematically shifted to the higher frequencies in form I relative to form II. Molecular geometries of both forms are similar; however, the molecules in both forms have different conformations of the bicyclic moieties. The most spectacular difference between the molecules are present in Hirshfeld surfaces and fingerprint plots. Also, changes of the thermal-expansion tensor and multi-temperature unit-cell X-ray measurements show significant differences between the forms. Theoretical calculations of lattice energies using the PIXEL and CRYSTAL09 programs are in perfect agreement, confirming that form I is slightly more stable than form II. They demonstrate the importance of a dispersion correction. The stability of the polymorphs is also reflected in the kinetics of the crystallization process and melting point temperatures.
机译：芳基硼氮杂氮杂酸酯模型6-丁基-2-（4'-溴苯基）-（NB）-1,3,6,2-二恶唑硼烷[p-BrC _6H_4BO_2（C_2H_4）_2NBu]的两个多态结构给出不同的〜（13）具有碳化学位移的C CP / MAS固态NMR光谱系统地转移到形式I相对于形式II的较高频率。两种形式的分子几何形状都相似。然而，两种形式的分子具有不同的双环部分构象。分子之间最明显的差异出现在Hirshfeld表面和指纹图上。而且，热膨胀张量和多温度单位晶胞X射线测量值的变化显示了形式之间的显着差异。使用PIXEL和CRYSTAL09程序对晶格能量进行理论计算是完全吻合的，这证实了形式I比形式II更加稳定。他们证明了色散校正的重要性。多晶型物的稳定性还反映在结晶过程的动力学和熔点温度上。

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