Designing self-assembled rosettes: why ammelineis a superior building block to melamine

In supramolecular chemistry, the rational design of self-assembled systems remains a challenge. Herein, hydrogen-bonded rosettes of melamine and ammeline have been theoretically examined by using dispersion-corrected density functional theory (DFT-D). Our bonding analyses, based on quantitative Kohn...

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Autores principales: Petelski, André Nicolai, Fonseca Guerra, Célia
Formato: Artículo publisherVersion
Lenguaje:Inglés
Publicado: 2022
Materias:
chemistry
Acceso en línea:http://hdl.handle.net/20.500.12272/6841
Aporte de:
RIA - Repositorio Institucional Abierto (UTN) de Universidad Tecnológica Nacional
id I68-R174-20.500.12272-6841
record_format dspace
institution Universidad Tecnológica Nacional
institution_str I-68
repository_str R-174
collection RIA - Repositorio Institucional Abierto (UTN)
language Inglés
topic chemistry
spellingShingle chemistry
Petelski, André Nicolai
Fonseca Guerra, Célia
Designing self-assembled rosettes: why ammelineis a superior building block to melamine
topic_facet chemistry
description In supramolecular chemistry, the rational design of self-assembled systems remains a challenge. Herein, hydrogen-bonded rosettes of melamine and ammeline have been theoretically examined by using dispersion-corrected density functional theory (DFT-D). Our bonding analyses, based on quantitative Kohn Sham molecular orbital theory and corresponding energy decomposition analyses (EDA), show that ammeline is a much better building block than melamine for the fabrication of cyclic complexes based on hydrogen bonds. This superior capacity is explained by both stronger hydrogen bonding and the occurrence of a strong synergy.
format Artículo
publisherVersion
author Petelski, André Nicolai
Fonseca Guerra, Célia
author_facet Petelski, André Nicolai
Fonseca Guerra, Célia
author_sort Petelski, André Nicolai
title Designing self-assembled rosettes: why ammelineis a superior building block to melamine
title_short Designing self-assembled rosettes: why ammelineis a superior building block to melamine
title_full Designing self-assembled rosettes: why ammelineis a superior building block to melamine
title_fullStr Designing self-assembled rosettes: why ammelineis a superior building block to melamine
title_full_unstemmed Designing self-assembled rosettes: why ammelineis a superior building block to melamine
title_sort designing self-assembled rosettes: why ammelineis a superior building block to melamine
publishDate 2022
url http://hdl.handle.net/20.500.12272/6841
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AT fonsecaguerracelia designingselfassembledrosetteswhyammelineisasuperiorbuildingblocktomelamine
bdutipo_str Repositorios
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