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Propyne Gas Adsorption in a Cyclic Hexapeptoid: A Combined In Situ XRPD and DFTB Study **
Author(s) -
Pierri Giovanni,
Landi Alessandro,
Macedi Eleonora,
Izzo Irene,
De Riccardis Francesco,
Dinnebier Robert E.,
Tedesco Consiglia
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202002694
Subject(s) - powder diffraction , adsorption , rietveld refinement , propyne , molecule , crystallography , chemistry , materials science , organic chemistry , crystal structure
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.