A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 3731-52-0, Name is Pyridin-3-ylmethanamine, molecular formula is C6H8N2. In an article, author is Van Lommel, Ruben,once mentioned of 3731-52-0, Recommanded Product: 3731-52-0.
Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach
The current approach to designing low-molecular-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 supramolecular 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 experimentally observed hydrogelation performance. In addition to density functional theory calculations and molecular 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%.
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Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem