Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals,Crystal Research and Technology

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Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2019-10-25 , DOI: 10.1002/crat.201900171
Kun Wang ₁ , Xiao Zhao ₁ , Weihua Zhu ₁

Affiliation

Cocrystallization has attracted growing interests in the energetic field as it can tune properties by selecting and arranging existing molecules. Herein, the application of molecular electrostatic potential surface to predict supramolecular synthons for 1,3,5‐trinitro‐1,3,5‐triazinane (RDX)/solvent cocrystals is demonstrated. Six RDX/solvent supramolecular synthons are constructed and investigated by density functional theory. The results of Bader's atoms in molecules (AIM) and independent gradient model (IGM) indicate that unconventional CH···O type hydrogen bonds are the main intermolecular interactions between RDX and solvents. The thermodynamic properties are studied to assess the spontaneity of assembly reactions. The most stable packings for the supramolecular synthons of the RDX/solvents are predicted and they present lower sensitivity than RDX. The work may provide valuable insight for the rational design of RDX‐based cocrystals and promote the application of supramolecular chemistry in the field of explosives.

中文翻译：

分子静电势表面在RDX /溶剂共晶体超分子合成子预测中的应用

共结晶在高能领域吸引了越来越多的兴趣，因为它可以通过选择和排列现有分子来调节性质。在本文中，证明了分子静电势表面在预测1,3,5-三硝基-1,3,5-三叠氮烷（RDX）/溶剂共晶体的超分子合成子中的应用。通过密度泛函理论构建并研究了六个RDX /溶剂超分子合成子。分子中Bader原子（AIM）和独立梯度模型（IGM）的结果表明，非常规CH··O型氢键是RDX与溶剂之间的主要分子间相互作用。研究热力学性质以评估组装反应的自发性。可以预测到，RDX /溶剂的超分子合成子最稳定的堆积，其灵敏度比RDX低。这项工作可能为基于RDX的共晶的合理设计提供有价值的见识，并促进超分子化学在炸药领域的应用。

更新日期：2019-12-09

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