Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine |
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Authors: | Andre Nicolai Petelski Prof. Dr. Célia Fonseca Guerra |
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Affiliation: | Department of Theoretical Chemistry, Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands |
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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. |
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Keywords: | cooperative effects hydrogen bonds rosettes self-assembly supramolecular chemistry |
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