Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid

dc.creatorPetelski, André Nicolai
dc.creatorPamies, Silvana Carina
dc.creatorSejas, Agustín Gabriel
dc.creatorPeruchena, Nélida María
dc.creatorSosa, Gladis Laura
dc.date2022-08-12T15:12:07Z
dc.date2022-08-12T15:12:07Z
dc.date2019-02-25
dc.date.accessioned2023-08-31T14:37:06Z
dc.date.available2023-08-31T14:37:06Z
dc.identifierhttp://hdl.handle.net/20.500.12272/6843
dc.identifier10.1039/x0xx00000x
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8548430
dc.descriptionSupramolecular cavities can be found in clathrates and self-assembling capsules. In these computational experiments, we studiedthe effect of folding planar hydrogen-bonded supramolecules of melamine (M) and cyanuric acid (CA) intostablecage-like quartets. Based on dispersion-corrected density functional theory calculations at the wB97XD/6-311++G(d,p) level, we show the flexibility of M and CA molecules to form free confined spaces. Our bonding analysis indicatesthat only CA can form a cage which is more stable than their planar systems. We then studied the capacity of the complexes to host ionic and neutral monoatomic species like Na+, Cl-and Ar. The encapsulation energies range from -2 to -65 kcal mol-1. A detailed energy decomposition analysis (EDA) support the fact that the triazine ring of CA is superior to the M one to capture chloride ions. In addition, the EDA and the topology of the electron density, by means of the Atoms in Molecules (AIM) theory and electrostatic potential maps, reveal the nature of the host-guest interactions in the confined space. The CA cluster appears to be the best multimolecular inclusion compound because it can host the three species by keeping its cage structure, and therefore could also act as a dual receptor of the ionic pair Na+Cl-. We think these findings could inspire the design of new heteromolecular inclusion compounds based on triazines and hydrogen bonds.
dc.descriptionFil: Petelski, André Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
dc.descriptionFil: Pamies, Silvana Carina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
dc.descriptionFil: Sejas, Agustín Gabriel. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
dc.descriptionFil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades. IQUIBA-NEA. UNNE-CONICET; Argentina.
dc.descriptionFil: Peruchena, Nélida María. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental. IQUIBA-NEA. UNNE-CONICET; Argentina.
dc.descriptionPeer Reviewed
dc.formatpdf
dc.languageeng
dc.rightsopenAccess
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsAtribución-NoComercial-CompartirIgual 4.0 Internacional
dc.rightsAcceso Abierto
dc.subjectchemistry
dc.titleImpact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
dc.typeinfo:eu-repo/semantics/article
dc.typepublisherVersion


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