Structural, surface, and computational analysis of two vitamin-B1 crystals with sulfonimide-based anions
Structural, surface, and computational analysis of two vitamin-B1 crystals with sulfonimide-based anions
复制标题
DOI：
10.1515/zkri-2021-2040
复制
发表时间：
2021-09
期刊：
影响因子：
--
通讯作者：
Sophia A. Bellia;L. Teodoro;Joseph R. Traver;Gary L. Guillet;M. Zeller;Patrick C. Hillesheim
中科院分区：
文献类型：
--
作者：
Sophia A. Bellia;L. Teodoro;Joseph R. Traver;Gary L. Guillet;M. Zeller;Patrick C. Hillesheim
摘要用X射线单晶衍射法对两种含硫胺素·HCl阳离子和含氟阴离子1，3-二磺酰六氟丙烯酰亚胺的晶体进行了表征。硫胺素与阴离子的主客体相互作用进行了分析和表征，使用Hirshfeld表面分析。两种结构中的阳离子通过胺和羟基部分的相互氢键形成固态二聚体。对负责二聚体形成的相互作用的进一步研究发现，噻唑鎓环中的硫原子与几个氢原子相互作用以形成稳定的相互作用。这些相互作用的二聚体中进一步分析，使用降低密度梯度分析和结果相关的指纹图来自赫希菲尔德表面。此外，从环状阴离子中观察到特定的相互作用，氟和磺酰基氧原子都参与桥接相互作用，显示硫胺素的不同主客体性质。
Abstract Two crystals incorporating the thiamine·HCl cation and the fluorinated anion 1,3-disulfonylhexafluoropropyleneimide have been characterized via single-crystal X-ray diffraction. The host-guest interactions of thiamine with the anions are analyzed and characterized using Hirshfeld surface analysis. The cations in both structures form a dimer in the solid-state via reciprocal hydrogen bonding through the amine and hydroxyl moieties. Additional investigation into the interactions responsible for dimer formation found that the sulfur atom in the thiazolium ring interacting with several hydrogen atoms to form stabilizing interactions. These interactions in the dimer are further analyzed using reduced density gradient analysis and the results are correlated to the fingerprint plots derived from the Hirshfeld surfaces. Moreover, specific interactions are observed from the cyclical anions, with both the fluorine and sulfonyl oxygen atoms participating in bridging interactions, displaying the diverse host-guest properties of thiamine.