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

Andre Nicolai Petelski, Célia Fonseca Guerra

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

Fingerprint

Hydrogen bonds
Supramolecular chemistry
Molecular orbitals
Discrete Fourier transforms
Density functional theory
Hydrogen
Decomposition
Fabrication
ammeline
melamine

Keywords

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

Cite this

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Designing Self-Assembled Rosettes : Why Ammeline is a Superior Building Block to Melamine. / Petelski, Andre Nicolai; Fonseca Guerra, Célia.

In: ChemistryOpen, Vol. 8, No. 2, 02.2019, p. 135-142.

Research output: Contribution to JournalArticleAcademicpeer-review

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