Abstract
Invited for this month's cover picture are Professor Célia Fonseca Guerra from Vrije Universiteit Amsterdam and Leiden University (The Netherlands) and André Nicolai Petelski from UTN‐FRRe University of Argentine (Argentina). The cover picture shows a colored pallet of melamine and ammeline tautomers that form hydrogen‐bonded hexameric rosettes. When it comes to self‐assembling capabilities, one of the ammeline structures (red) is shown to be distinctly superior to melamine, both in the gas phase and in water. Quantum chemical computations explain that this is due to the presence of stronger pair interactions and the manifestation of a large cooperativity effect. Read the full text of their Full Paper at 10.1002/open.201800210.
What is the most significant result of this study?
Melamine is an amino triazine that is extensively used in supramolecular chemistry. We have found that its first hydrolysis by‐product, which is called ammeline, shows a better self‐assembling capability than melamine. Through quantum chemical bonding analysis, we prove that ammeline has stronger pair interactions than melamine, not only in the gas phase but even in water. In addition, ammeline displays an exceptional phenomenon, which is of great importance in supramolecular chemistry: a cooperativity effect in hydrogen bonding. These two features can be exploited by experimentalists in their quest for more efficient supramolecular materials.
Who designed the cover?
The cover was designed by André Nicolai Petelski with the collaborations of graphic designer Alexandra Lena Petelski and Professor Célia Fonseca Guerra. The cover is a representation of computer‐aided design of supramolecular systems. A colored pallet of molecular structures is deeply analyzed by a set of computational screening tests, so that the hydrogen‐bonded rosette with the best properties is chosen.
How did the collaboration on this project start?
This project started at a scientific meeting of computational and theoretical chemists (QUITEL 2016). As we are both interested in cooperativity in hydrogen bonding, we applied Kohn–Sham molecular orbital theory to the hydrogen bonds of melamine and ammeline rosettes. The collaboration has evolved into a double degree PhD for André Nicolai Petelski at Vrije Universiteit Amsterdam and Universidad Tecnolgica Nacional, Resistencia.
Is your current research mainly curiosity driven (fundamental) or rather applied?
Our research on chemical bonding is driven by our curiosity to obtain fundamental insight into the chemistry of how materials form. At the same time, our newly obtained understanding finds its way into applications by giving more reliable predictions for self‐assembly and reactivity.
A. N. Petelski, C. Fonseca Guerra, ChemistryOpen 2019, 8, 134.