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Computer simulation of crystal structure for three furazan derivatives

机译：三种呋喃山衍生物晶体结构的计算机模拟

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摘要

The crystal structure simulations for three azoxy furazans, 4,4'-dimethylazoxyfurazan (1), 4,4'dichloroazoxyfurazan (2), and 4,4'-di(morpholin-1-yl)azoxyfurazan (3), were carried out to test the reliability of standard force fields for furazan derivatives. All calculations were performed using the Polymorph Predictor module from the Cerius2 package with three force fields implemented in this package: Dreiding, Universal, and Scheraga's. The predicted crystal structures were compared with experimental ones, obtained by X-ray diffraction analysis. To reveal the effect of initial molecular geometry on crystal packing prediction, the crystal structure simulations were carried out for molecular geometry from X-ray data, and from quantum calculations as well. To evaluate the importance of Coulomb interactions in these crystals, we carried out two types of calculations, taking into account, and disregarding the Coulomb term. Our study showed that crystal structures 2 and 3, which are mainly governed by Coulomb and steric factors, respectively, are readily predicted, while structure 1 has many almost equal energy minima and is difficult to predict. It was shown that a set of predicted structures allows for estimation of the density of the calculated compound.
机译：进行了三种三唑氧基呋喃类化合物的晶体结构模拟：4,4'-二甲基乙氧基呋喃酮（1），4,4'-二氯乙氧基呋喃酮（2）和4,4'-二（吗啉-1-基）氮杂呋喃酸酯（3）。测试呋喃衍生物的标准力场的可靠性。所有计算均使用Cerius2软件包中的Polymorph Predictor模块进行，并在此软件包中实现了三个力场：Dreiding，Universal和Scheraga's。将预测的晶体结构与通过X射线衍射分析获得的实验晶体结构进行比较。为了揭示初始分子几何形状对晶体堆积预测的影响，从X射线数据以及量子计算中对分子几何形状进行了晶体结构模拟。为了评估这些晶体中库仑相互作用的重要性，我们进行了两种类型的计算，考虑和忽略了库仑项。我们的研究表明，晶体结构2和3主要由库仑和空间因素分别控制，很容易预测，而结构1具有许多几乎相等的能量最小值，并且很难预测。结果表明，一组预测的结构可以估算所计算化合物的密度。

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