The role of helicity in PFAS resistance to degradation: DFT simulation of electron capture and defluorination.

Defluorination of perfluorinated alkyl substances (PFASs) the direct capture of excess electrons poses a promising path to environmental decontamination. Herein we show that quantum-chemical model optimization methods can be adapted to simulate the changes to molecular geometry that result from electron capture. These reaction pathways demonstrate that the introduction of an additional electron causes a loss of the helical arrangement along linear carbon tail chains.

Impact of dimensionality and confinement on reaction dynamics and thermodynamics within 1D and 2D nanostructures.

Confinement has been shown to contribute to the dynamics of small molecules within nanoscale hydrophobic or hydrophilic cavities. Enclosure within a confined space can also influence energy transfer pathways, such as the enhancement of fluorescence over thermal relaxation. In this paper, the effect of confinement on the thermodynamic properties and reaction kinetics of small hydrophobic molecules confined in a soft polymeric template is detailed.

Synthesis and characterization of a pH responsive folic acid functionalized polymeric drug delivery system.

We report the computational analysis, synthesis and characterization of folate functionalized poly(styrene-alt-maleic anhydride), PSMA for drug delivery purpose. The selection of the proper linker between the polymer and the folic acid group was performed before conducting the synthesis using Density Functional Theory (DFT). The computational results showed the bio-degradable linker 2, 4-diaminobutyric acid, DABA as a good candidate allowing flexibility of the folic acid group while maintaining the pH sensitivity of PSMA, used as a trigger for drug release.