Classical molecular simulation methods were used for a description of an arrangement of intercalated molecules N-(pyridin-4-yl)pyridin-4-amine (AH) and its derivatives, 3-methyl-N-(pyridin-4-yl)pyridin-4-amine (AMe), and 3-nitro-N-(pyridin-4-yl)pyridin-4-amine (ANO2) within a layered structure of zirconium 4-sulfophenylphosphonate. The intercalated molecules were placed between SO3H groups of the host layers. Their mutual positions and orientations were solved by molecular simulation methods and compared with the presented experimental results. Final calculated data showed differences of partially disordered arrangement of the intercalated molecules between zirconium 4-sulfophenylphosphonate layers. The calculation results revealed a dense net of hydrogen bonds connecting water molecules and the guests in the interlayer space and the sulfo groups of the host layers. We calculated the dipole moments of the AH, AMe and ANO2 guests in the final models in order to illustrate potential use of these materials in non-linear optics.

中文翻译：

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N-(pyridin-4-yl)pyridin-4-amine及其甲基和硝基衍生物如何排列在磺基苯基膦酸锆的层间空间：一个通过实验和计算方法解决的问题。

经典分子模拟方法用于描述嵌入分子 N-(pyridin-4-yl)pyridin-4-amine (AH) 及其衍生物 3-methyl-N-(pyridin-4-yl)pyridin 的排列-4-胺 (AMe) 和 3-硝基-N-(吡啶-4-基)吡啶-4-胺 (ANO2) 在 4-磺基苯基膦酸锆的层状结构中。嵌入的分子位于主体层的 SO3H 基团之间。通过分子模拟方法求解了它们的相互位置和取向，并与给出的实验结果进行了比较。最终的计算数据显示了 4-磺基苯基膦酸锆层之间嵌入分子的部分无序排列的差异。计算结果揭示了连接水分子和层间空间中的客体以及主体层的磺基的密集氢键网。我们计算了最终模型中 AH、AMe 和 ANO2 客体的偶极矩，以说明这些材料在非线性光学中的潜在用途。