Optimizing sulfonic group of polymer to coat zinc anode for dendrite suppression

The zinc metal anode in the aqueous zinc-ion battery suffers from low cycling performance caused by dendrite formation and corresponding short-circuit failure. We design the sulfonated poly-ether-ether-ketone (SPEEK) polymers as...

Mixed-charge modification as a robust method to realize antiviral ability of gold nanoparticles in high protein environment

Pandemics caused by viruses have resulted in incalculable losses to human beings, which are exacerbated due to the lack of antiviral drugs. The sulfonic group modified nanomedicine has been proved...

The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation of ortho-Substituted Benzenesulfonic Acids. A Density Functional Theory Study

Structural factors have been identified that determine the gas-phase acidity of ortho-substituted benzenesulfonic acid, 2-XC6H4–SO3H, (X = –SO3H, –COOH, –NO2, –SO2F, –C≡N, –NH2, –CH3, –OCH3, –N(CH3)2, –OH). The DFT/B3LYP/cc-pVTZ method was used to perform conformational analysis and study the structural features of the molecular and deprotonated forms of these compounds. It has been shown that many of the conformers may contain anintramolecular hydrogen bond (IHB) between the sulfonic group and the substituent, and the sulfonic group can be an IHB donor or an acceptor. The Gibbs energies of gas-phase deprotonation ΔrG0298 (kJ mol–1) were calculated for all compounds. It has been set that in ortho-substituted benzenesulfonic acids, the formation of various types of IHB is possible, having a significant effect on the ΔrG0298 values of gas-phase deprotonation. If the –SO3H group is the IHB donor, then an ion without an IHB is formed upon deprotonation, and the deprotonation energy increases. If this group is an IHB acceptor, then a significant decrease in ΔrG0298 of gas-phase deprotonation is observed due to an increase in IHB strength and the A− anion additional stabilization. A proton donor ability comparative characteristic of the –SO3H group in the studied ortho-substituted benzenesulfonic acids is given, and the ΔrG0298 energies are compared with the corresponding values of ortho-substituted benzoic acids.

Density Functional Theory (DFT) and Natural Bond Orbital (NBO) Investigation of Intra/Intermolecular Hydrogen Bond Interaction in Sulfonated Nata-De Coco-Water (NDCS-(H2O)n)

This research aim to study the conformation, hydrogen bonding network, and stability of all possible molecular interactions between sulfonated nata-de-coco membranes with water (NDCS-(H2O)n), n = 1–5) as well as associate them with results of phosphorylated nata-de-coco reported previously, to determine the potential of proton transfer within both systems. The calculations used DFT method at the B3LYP/6-311G** level as well as NBO analysis. The strongest hydrogen bonds were found among sulfonic group in NDCS-(H2O)5 and the oxygen in the water molecules. The stabilization energy of NDCS-(H2O)5 is 98.9 kcal/mol, That is much greater than that found in NDCP-(H2O)5 This suggests that the NDCS was more easily to donate its lone pair and that the hydrogen bonds between sulfonic group and water molecule were stronger, so that it was easier to transfer protons to another sulfonic group than to NDCP. The energy profile showed that barrier energy was roughly 58.1 kcal/mol and 138.6 kcal/mol for NDCS-(H2O)5 and NDCP-(H2O)5 respectively. Proton transfer in NDCS-(H2O)5 generated a lower energy-barrier than the one in NDCP-(H2O)5