Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine

Andre Nicolai Petelski, Célia Fonseca Guerra*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)135-142
Number of pages8
JournalChemistryOpen
Volume8
Issue number2
Early online date20 Nov 2018
DOIs
Publication statusPublished - Feb 2019

Funding

FundersFunder number
NWO/CW
Consejo Nacional de Investigaciones Científicas y Técnicas
Nederlandse Organisatie voor Wetenschappelijk Onderzoek

    Keywords

    • cooperative effects
    • hydrogen bonds
    • rosettes
    • self-assembly
    • supramolecular chemistry

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