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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Experimental and theoretical electron-density study of three isoindole derivatives: Topological and Hirshfeld surface analysis of weak intermolecular interactions
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Experimental and theoretical electron-density study of three isoindole derivatives: Topological and Hirshfeld surface analysis of weak intermolecular interactions

机译：三种异吲哚衍生物的实验和理论电子密度研究：弱分子间相互作用的拓扑和Hirshfeld表面分析

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摘要

A combined experimental and theoretical study of three isoindole derivatives was made on the basis of a topological analysis of their electron-density distributions. Experimental electron densities were determined from high-resolution X-ray diffraction data sets measured with synchrotron radiation at 100 K, whereas theoretical calculations were performed using DFT methods at the B3LYP6-311++G(3df,3pd) level of approximation. Both experimental and theoretical models are in good agreement with each other. Since the analysed structures possess a variety of hydrogen-bonding interactions, weak intermolecular contacts of C - H?C(π), C,N(π)?C,N(π) and H?H types were subject to our special interest and are discussed in detail. They were characterized quantitatively and qualitatively by topological properties using Baders Atoms in Molecules theory and by mapping the electron-density distribution, electrostatic potential and a geometric function on the Hirshfeld surface. This way the forces and directions of intermolecular interactions as present on the molecular surfaces were depicted and described. These interactions not only guide crystal packing, but are likewise important for recognition processes involving (aza)isoindole fragments in a biological environment.
机译：在对其电子密度分布进行拓扑分析的基础上，对三种异吲哚衍生物进行了组合的实验和理论研究。实验电子密度是根据在100 K下用同步加速器辐射测量的高分辨率X射线衍射数据集确定的，而理论计算是使用DFT方法在近似B3LYP 6-311 ++ G（3df，3pd）水平进行的。实验模型和理论模型都非常吻合。由于分析的结构具有各种氢键相互作用，因此，C-H？C（π），C，N（π）？C，N（π）和H？H型的弱分子间接触受到我们的特殊关注。并进行详细讨论。利用分子理论中的Baders原子的拓扑性质，以及在Hirshfeld表面上绘制电子密度分布，静电势和几何函数，对它们进行了定量和定性的表征。这样，描绘并描述了分子表面上存在的分子间相互作用的力和方向。这些相互作用不仅指导晶体堆积，而且对于在生物环境中涉及（氮杂）异吲哚片段的识别过程同样重要。

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