title: Evolution of the hydrogen-bonding motif in the melamine-cyanuric acid co-crystal: a topological study.
abstract: The melamine (M)/cyanuric acid (CA) supramolecular system is perhaps one of the most exploited in the field of self-assembly because of the high complementarity of the components. However, it is necessary to investigate further the factors involved in the assembly process. In this study, we analyzed a set of 13 M n /CA m clusters (with n , m = 1, 2, 3), taken from crystallographic data, to characterize the nature of the hydrogen bonds involved in the self-assembly of these components as well as to provide greater understanding of the phenomenon. The calculations were performed at the B3LYP/6-311++G(d,p) and ω-B97XD (single point) levels of theory, and the interactions were analyzed within the framework of the quantum theory of atoms in molecules and by means of molecular electrostatic potential maps. Our results show that the stablest structure is the rosette-type motif and the aggregation mechanism is governed by a combination of cooperative and anticooperative effects. Our topological results explain the polymorphism in the self-assembly of coadsorbed monolayers of M and CA. Graphical abstract The aggregation steps of the melamine-cyanuric co-crystal is driven by a hydrogen-bonded network which is governed by a complex combination of cooperative and anticooperative effects.
authors: Grupo UTN de Investigación en Química Teórica y Experimental (QUITEX), Departamento de Ingeniería Química, Facultad Regional Resistencia, Universidad Tecnológica Nacional, French 414, H3500CHJ, Resistencia, Chaco, Argentina.|Instituto de Química Básica y Aplicada del Nordeste Argentino (IQUIBA-NEA), Universidad Nacional del Nordeste-Consejo Nacional de Investigaciones Científicas y Técnicas, Avenida Libertad 5460, 3400, Corrientes, Argentina.
authors: Andre N
authors: AN
authors: Petelski
authors: Laboratorio de Estructura Molecular y Propiedades (LEMYP), Área de Química Física, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad 5460, 3400, Corrientes, Argentina.|Instituto de Química Básica y Aplicada del Nordeste Argentino (IQUIBA-NEA), Universidad Nacional del Nordeste-Consejo Nacional de Investigaciones Científicas y Técnicas, Avenida Libertad 5460, 3400, Corrientes, Argentina.
authors: Nelida M
authors: NM
authors: Peruchena
authors: Grupo UTN de Investigación en Química Teórica y Experimental (QUITEX), Departamento de Ingeniería Química, Facultad Regional Resistencia, Universidad Tecnológica Nacional, French 414, H3500CHJ, Resistencia, Chaco, Argentina. glsosa@frre.utn.edu.ar.|Instituto de Química Básica y Aplicada del Nordeste Argentino (IQUIBA-NEA), Universidad Nacional del Nordeste-Consejo Nacional de Investigaciones Científicas y Técnicas, Avenida Libertad 5460, 3400, Corrientes, Argentina. glsosa@frre.utn.edu.ar.
authors: Gladis L
authors: GL
authors: Sosa
keywords: Hydrogen bonds; Negative cooperativity; Rosette motif; Self-assembly; Supramolecular