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首页> 外文期刊>Crystal growth & design >Molecular Complexes of 4?Halophenylboronic Acids: A Systematic Exploration of Isostructurality and Structural Landscape
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Molecular Complexes of 4?Halophenylboronic Acids: A Systematic Exploration of Isostructurality and Structural Landscape

机译：4？卤代苯基硼酸的分子配合物：等构性和结构景观的系统探索

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摘要

Structural equivalence is a general tool applied in crystal engineering for the predictable construction of cocrystals. We studied 17 molecular complexes of 4-halophenylboronic acids (Cl, Br, and I) with different N-donor compounds in the context of the structural equivalence of halogen bonded Br and I, as proposed by Jones and co-workers (Chem. Mater. 2008, 20, 6623?6626; Chem.Eur. J. 2008, 14, 747?753). The 4-Cl- and 4- Br-phenylboronic acids make isostructural complexes with 4,7-phenanthroline (phen) and 1,2-bis(4-pyridyl)ethene (bpye); in contrast, with phenazine (phenz) and acridine (acr) I and Br derivatives are analogous. Thus, the structural equivalence of Cl/Br or Br/I derivatives is equally probable and is largely determined by the interplay between hydrogen and halogen bonds, besides the size, electron charge shifting ability, and steric crowding adjacent to the binding sites of coformers. Thanks to its bigger size and higher polarizability of the electron cloud, I is capable of making I···I, I···C(sp~2), and I···N interactions, while smaller Cl is consistent in making C?H···Cl interactions. The intermediate Br shifts its grouping depending on the crystallization conditions and coformers. In combination with the experimental observation and a CSD analysis, we have also analyzed the crystal motifs involving boronic acid hydrates to derive the probable structural landscape and further to ascertain their recurrence.
机译：结构等效性是晶体工程中用于可预测共晶构造的通用工具。我们根据Jones和同事的建议（Chem。Mater），在卤素键合的Br和I的结构等效性的背景下，研究了4-卤代苯基硼酸（Cl，Br和I）与不同的N供体化合物的17种分子配合物（J.Med.Chem.2008，20，6623-6626; Chem.Eur.J.2008，14，747-753）。 4-Cl-和4-Br-苯基硼酸与4,7-菲咯啉（phen）和1,2-双（4-吡啶基）乙烯（bpye）形成同构络合物;相反，与吩嗪（phenz）和a啶（acr）的I和Br衍生物相似。因此，Cl / Br或Br / I衍生物的结构等效性是同等可能的，并且在很大程度上取决于氢键和卤素键之间的相互作用，除了尺寸，电子电荷转移能力和与共形成物的结合位点相邻的空间拥挤之外。由于其更大的尺寸和更高的电子云极化率，我能够进行I··I，I··C（sp〜2）和I··N相互作用，而较小的Cl则使C？H··Cl相互作用。中间体Br根据结晶条件和共形成剂而改变其分组。结合实验观察和CSD分析，我们还分析了涉及硼酸水合物的晶体图案，以得出可能的结构图，并进一步确定其复发情况。

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