...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystal growth & design >Computational Study of the Formation of Short Centrosymmetric N?H···S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles
【24h】

Computational Study of the Formation of Short Centrosymmetric N?H···S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles

机译：晶体1,2,4-三唑短向对称N？H···S超分子合成子的形成及相关弱相互作用的计算研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A comprehensive analysis of the crystal packing and the energetic features of a series of four biologically active molecules belonging to the family of substituted 4-(benzylideneamino)-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-(4H)-thione derivatives have been performed based on the molecular conformation and the supramolecular packing. This involves the formation of a short centrosymmetric R_2~2(8) N?H···S supramolecular synthon in the solid state, including the presence of C?H···S, C?H···O, C?H···N, C?H···F, C?H···Cl, C?F···F?C, C?Cl···Cl?C, and C?H···π intermolecular interactions along with π?π stacking to evaluate the role of noncovalent interactions in the crystal. The presence of such synthons has a substantial contribution toward the interaction energy (?18 to ?20 kcal/mol) as obtained from the PIXEL calculation, wherein the Coulombic and polarization contribution are more significant than the dispersion contribution. The geometrical characteristics of such synthons favor short distance, and the population of related molecules having these geometries is rare as has been obtained from the Cambridge Structural Database (CSD). Furthermore, their interaction energies have been compared with those present in our molecules in the solid state. The topological characteristics of the N?H···S supramolecular synthon, in addition to related weak interactions, C?H···N, C?H···Cl, C?F···F?C, and C?Cl···Cl?C, have been estimated using the quantum theory of atoms in molecules (QTAIM). In addition, an analysis of the Hirshfeld surface and associated fingerprint plots of these four molecules also have provided a platform for the evaluation of the contribution of different atom···atom contacts, which contribute toward the packing of the molecules in solids.
机译：全面分析取代的4-（亚苄基氨基）-3-（4-氟-3-苯氧基苯基）-1H-1,2,4家族的四个生物活性分子的晶体堆积和能量特征-triazole-5-（4H）-硫酮衍生物是基于分子构象和超分子堆积而进行的。这涉及形成固态的短的中心对称的R_2〜2（8）N 2 H···S超分子合成子，包括存在C 3 H···S，C 2 H···O，C 4。 H···N，C·H···F，C·H···Cl，C·F···F·C，C·Cl···Cl·C，C·H···π分子间相互作用以及π？π堆积来评估晶体中非共价相互作用的作用。这些合成子的存在对相互作用能（〜18 ～～ 20kcal / mol）具有很大的贡献，如通过PIXEL计算所获得的，其中库仑和极化贡献比色散贡献更重要。这种合成子的几何特征有利于短距离，并且具有这些几何形状的相关分子的群体是罕见的，如从剑桥结构数据库（CSD）获得的。此外，已将它们的相互作用能与固态分子中存在的相互作用能进行了比较。 N？H···S超分子合成子的拓扑特征，除了相关的弱相互作用外，还包括C？H···N，C？H···Cl，C？F···F？C和C使用分子中原子的量子理论（QTAIM）估算了αCl··ClClC。此外，对这四个分子的Hirshfeld表面和相关指纹图谱的分析也为评估不同原子···原子接触的贡献提供了一个平台，这些接触有助于固体中分子的堆积。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号