1-Aryl-3,5-dimethylpyrazolium based tunable protic ionic liquids (TPILs)

Chitosan and chitosan/PEG nanoparticles loaded with indole-3-carbinol: Characterization, computational study and potential effect on human bladder cancer cells

“…8a and the potential increases in the order red < orange < yellow < green < blue. According to the color scale, the red color present indicates nucleophilic domains, while the blue color represents an electrophilic character [92]. As observed, the unique nucleophilic center presented in the I3C molecule is the oxygen atom that has the negative potential in their around, while its observed three potential electrophilic centers that are the hydrogen atoms bonded to nitrogen, to the carbon neighbor of nitrogen and the most electrophilic is hydrogen-bonded to the oxygen atom, been acid hydrogen.…”

Theoretical and experimental comparative study of nonlinear properties of imidazolium cation based ionic liquids

“…3 presents the DFT results corresponding to the molecular electrostatic potential (MEP) maps obtained for the four ionic liquids (MImH.HSO 4 , ImH.HSO 4 BMI.HSO 4 and, BMI.CF 3 SO 3 ). According to the color scale, the red color present on all the anions' surface indicates nucleophilic domains, while the blue color on the surface of the cation represents their electrophilic character [44]. In the case of the protic ILs (MImH.HSO 4 and BImH.HSO 4 ), this study enables to identify the acidic hydrogen of the cation that is interacting highly, probably through an H-bonds with the oxygen atoms of the anion.…”

DFT Study of Chitosan Ascorbate Nanoparticles Structure

“…The FMOs results provide knowledge about the energy gap and electronic properties between the HOMO and LUMO of the CS-AA and CS-TPP interactions. The HOMO can be considered the outermost orbital containing electrons, which characterizes the ability of electron donor, while LUMO is considered the innermost orbital containing free places to accept electrons [37].…”