Molecular simulation study of self-assembly of p-HOF and m-HOF

HOFs are hydrogen bonded organic frameworks which are formed via self-assembly of small organic molecules such as 2,2'-(((1E,1'E)-1,3-phenylenebis(methaneylylidene))bis(azaneylylidene))bis(4-methylphenol). These HOFs have been shown to be stable even in aqueous environments experimentally. Single crystal CIFs from experiments on the self-assemblies of p-HOF and m-HOF have been obtained from Dr. Shilpi Kushwaha and her group at CSMCRI-CSIR, Bhavnagar. The objective of this study is to perform molecular dynamics simulations to generate these hydrogen bonded frameworks and understand the mechanisms of the solvent dependent self-assembly of these systems. We will use an open source MD software package.

References

1. Du, C., Li, Z., Zhu, X. et al. Hierarchically self-assembled homochiral helical microtoroids. Nat. Nanotechnol. 17, 1294–1302 (2022). https://doi.org/10.1038/s41565-022-01234-w

2. ACS Nano 2019, 13, 6, 7202–7208