Open AccessDesigning Self‐Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine
Author(s) -
Petelski Andre Nicolai,
Fonseca Guerra Célia
Publication year - 2019
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.201800210
Subject(s) - melamine , hydrogen bond , supramolecular chemistry , density functional theory , chemistry , nanotechnology , materials science , computational chemistry , crystallography , organic chemistry , molecule , crystal structure
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.