Van Lommel, Ruben; Rutgeerts, Laurens A. J.; De Borggraeve, Wim M.; De Proft, Frank; Alonso, Mercedes published the artcile< Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach>, Application of C6H8N2, the main research area is urea gelator supramol hydrogelation density functional theory mol dynamics; aggregation; gels; molecular dynamics; noncovalent interactions; self-assembly.
The current approach to designing low-mol.-weight gelators relies on a laborious trial-and-error process, mainly because of the lack of an accurate description of the noncovalent interactions crucial for supramol. gelation. In this work, we report a multiscale bottom-up approach composed of several computational techniques to unravel the key interactions in a library of synthesized bis-urea-based gelators and rationalize their exptl. observed hydrogelation performance. In addition to d. functional theory calculations and mol. dynamics, the noncovalent interaction index is applied as a tool to visualise and identify the different types of noncovalent interactions. Interestingly, as well as hydrogen bonds between urea moieties, hydrogen bonds between a urea moiety and a pyridine ring were shown to play a detrimental role in the early aggregation phase. These findings enabled us to explain the hydrogelation performance observed in a library of twelve bis-urea derivatives, which were synthesized with 58-95 % yields. From this library, three compounds were discovered to effectively gel water, with the most efficient hydrogelator only requiring a concentration of 0.2 w/v%.
ChemPlusChem published new progress about Aggregation. 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, Application of C6H8N2.