The structure transformation of Mg-CUK-1 due to the confinement of H₂O molecules was investigated. Powder X-ray diffraction (PXRD) patterns were collected at different H₂O loadings and the cell parameters of the H₂O-loaded Mg-CUK-1 material were determined by the Le Bail strategy refinements. A bottleneck effect was observed when one hydrogen-bonded H₂O molecule per unit cell (18% relative humidity (RH)) was confined within Mg-CUK-1, confirming the increase in the CO₂ capture for Mg-CUK-1.

In this work, the aminolysis reaction of propylene epoxide with methylamine is analyzed based on Density Functional Theory. The reaction connectivity, reactants-transition state-product, was generated entirely by tracking the intrinsic reaction coordinate, showing that the reaction is not concerted. The characterization of reactants and product as local energy minima, as well as that of the transition state as a saddle point, was confirmed by frequency analysis of the systems. Mulliken population analysis and electron density analysis shown that the reaction proceeds via a nucleophilic attack at the less substituted oxirane carbon. The uncatalyzed reaction is exothermic (-29 kcal/mol) with an activation barrier reaching 40 kcal/mol.