info:eu-repo/semantics/article
Designing self-assembled rosettes: why ammeline is a superior building block to melamine
Fecha
2019-02Registro en:
Petelski, Andre Nicolai; Fonseca Guerra, Célia; Designing self-assembled rosettes: why ammeline is a superior building block to melamine; Wiley-VCH; ChemistryOpen; 8; 2; 2-2019; 135-142
2191-1363
CONICET Digital
CONICET
Autor
Petelski, Andre Nicolai
Fonseca Guerra, Célia
Resumen
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.