...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystal growth & design >Monte Carlo calculations for the solid-state properties of warfarin sodium 2-propanol solvate
【24h】

Monte Carlo calculations for the solid-state properties of warfarin sodium 2-propanol solvate

机译：华法林2-丙醇溶剂化物的固态特性的蒙特卡洛计算

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

Monte Carlo simulations in the isotension-isothermal and Gibbs ensembles were carried out to investigate the structural properties of warfarin sodium 2-propanol and the ability of this compound to retain 2-propanol as a function of vapor pressure and in the presence of water. At full loading, the simulations yield a stable solvate structure that is in good agreement with the experimentally determined crystal structure. 2-Propanol is well-retained by the warfarin sodium host, and full loading is observed for partial pressures as low as 1% of its saturated vapor pressure, while water does not substantially replace 2-propanol from the crystalline interior even at 100% relative humidity. Radial distribution functions show strong binding of 2-propanol's hydroxyl hydrogen with the 2-keto oxygen and the oxygen atom of the coumarin ring of warfarin and strong binding of 2-propanol's oxygen to a single sodium ion. Thus, the spatial position of 2-propanol is highly confined, supporting the experimental observation that the 2:1 adduct of warfarin sodium and 2-propanol is a true solvate and not a clathrate. In contrast, water molecules would be less constrained and two water molecules would fit into 2-propanol's binding site, but there is no channel for the transport of water or 2-propanol molecules.
机译：在等渗-等温和吉布斯合奏中进行了蒙特卡罗模拟，以研究华法林2-丙醇钠的结构性质以及该化合物保留2-丙醇作为蒸气压和水存在的函数的能力。在满负荷下，模拟产生稳定的溶剂化物结构，该结构与实验确定的晶体结构非常吻合。华法林钠主体可以很好地保留2-丙醇，并且在低至其饱和蒸气压1％的分压下观察到满负荷，而水甚至不能相对于100％相对地从晶体内部替代2-丙醇湿度。径向分布函数显示2-丙醇的羟氢与2-酮氧和华法林香豆素环的氧原子之间的牢固结合，以及2-丙醇的氧与单个钠离子的牢固结合。因此，高度限制了2-丙醇的空间位置，支持了实验观察到的华法林钠和2-丙醇的2：1加合物是真正的溶剂合物，而不是笼合物。相比之下，水分子的约束较少，两个水分子将适合2-丙醇的结合位点，但没有水或2-丙醇分子运输的通道。

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