Ontology highlight
ABSTRACT:
SUBMITTER: Petelski AN
PROVIDER: S-EPMC6356174 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Petelski Andre Nicolai AN Fonseca Guerra Célia C
ChemistryOpen 20181120 2
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 ...[more]