Repositorio de Universidad Autónoma de Chile.
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Nature of cucurbituril-halogen encapsulation. Structural and interaction energy consideration in the X2@CB[: N] (X = Cl, Br, I, n = 6, 7, 8) from relativistic DFT calculations
The formation of host-guest species is a relevant issue in the obtaining of supramolecular arrays. In this work, the encapsulation of dihalogen molecules into different cucurbituril hosts allows further evaluation of the role of size and interaction energy for the stabilization of host-guest species
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