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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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0948-5023

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Evolution of the hydrogenbonding motif in the mel

Authors: Andre N Petelski Nelida M Peruchena Gladis L Sosa
Publish Date: 2016/08/04
Volume: 22, Issue: 9, Pages: 202-
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Abstract

The melamine M/cyanuric acid CA supramolecular system is perhaps one of the most exploited in the field of selfassembly 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 selfassembly of these components as well as to provide greater understanding of the phenomenon The calculations were performed at the B3LYP/6311++Gdp and ωB97XD 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 rosettetype motif and the aggregation mechanism is governed by a combination of cooperative and anticooperative effects Our topological results explain the polymorphism in the selfassembly of coadsorbed monolayers of M and CAGrants from Secretaría de Ciencia y Tecnología Universidad Tecnológica Nacional Facultad Regional Resistencia supported this work ANP thanks Consejo Nacional de Investigaciones Científicas y Técnicas CONICET Argentina for a doctoral fellowship NMP is a CONICET career researcher

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