Department Chemistry and Biology "A. Zambelli", University of Salerno, Via Giovanni Paolo II 132, 84084, Fisciano (SA), Italy.
Department of Pure and Applied Science, University of Urbino "Carlo Bo", Via della Stazione 4, 61029, Urbino, Italy.
Chemistry. 2020 Nov 11;26(63):14320-14323. doi: 10.1002/chem.202002694. Epub 2020 Oct 6.
Cyclic peptoids are macrocyclic N-substituted oligoglycines, with remarkable structural, chemical and physical properties. The gas adsorption properties of a permanently porous hexameric cyclopeptoid decorated with four propargyl and two methoxyethyl side chains were monitored by in situ X-ray powder diffraction (XRPD). High-resolution XRPD data together with Rietveld and density functional based tight binding (DFTB) method allowed us to locate propyne guest molecules inside the host channels, even though the powder sample contains more than one phase. We were able to characterize the host-guest interactions, providing useful information on the host recognition sites and discuss host adaptiveness and host-guest chemical affinity in comparison with analogous compounds.
环缩肽是具有显著结构、化学和物理性质的 N-取代寡甘氨酸的环状类似物。通过原位 X 射线粉末衍射 (XRPD) 监测了带有四个炔丙基和两个甲氧基乙基侧链的永久性多孔六元环缩肽的气体吸附性能。高分辨率 XRPD 数据以及 Rietveld 和基于密度泛函的紧束缚 (DFTB) 方法使我们能够定位主体通道内的丙炔客体分子，即使粉末样品包含多个相。我们能够对主客体相互作用进行表征，提供有关主体识别位点的有用信息，并与类似化合物进行比较，讨论主体适应性和主体-客体化学亲和力。
