Cagli, Eda published the artcileAn experimental and computational approach to pH-dependent self-aggregation of poly(2-isopropyl-2-oxazoline), Recommanded Product: tert-Butyl piperidin-4-ylcarbamate, the main research area is polyisopropyl oxazoline pH self assembly water interaction DFT.
Besides temperature, self-aggregation of poly(2-isopropyl-2-oxazoline) (PIPOX) can also be triggered via pH in aqueous solution (25°, pH > 5). Lowest energy structures and interaction energies of PIPOX with H3O+, OH-, and H2O were calculated by DFT methods showed that, in addition to their ability to protonate PIPOX, H3O+ ions had strong interaction with both H2O and PIPOX in acidic conditions. H3O+ ions acted as compatibilizer between PIPOX and H2O and increased the solubility of PIPOX. OH- ions have stronger interaction with H2O compared to PIPOX resulting in desorption of H2O mols. from PIPOX phase and decreased solubility, leading to enhanced hydrophobic interactions among Me2CH groups of PIPOX and formation of aggregates at high pH. Results concerning the effect of end-groups on aggregate size were in good agreement with statistical mechanics calculations Also, the effect of polymer concentration on the aggregate size was examined © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018.
Journal of Polymer Science, Part B: Polymer Physics published new progress about Density functional theory. 73874-95-0 belongs to class piperidines, name is tert-Butyl piperidin-4-ylcarbamate, and the molecular formula is C10H20N2O2, Recommanded Product: tert-Butyl piperidin-4-ylcarbamate.
Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem