Electron interactions with hydrogen peroxide (H2O2)

Entropic influence on the generation of Fe(iv)O species at mononuclear Fe(ii) sites in metal–organic frameworks

“…9(b), negative (attractive) mean forces occur only for Fe–O separations as short as 2.0 Å, indicating no repulsion between the Fe( ii ) and the H 2 O 2 molecule exists before reaching this separation. Only a slightly higher repulsion is also observed in the case of O 2 , which suggests that the higher polarizability of the hydrogen peroxide (2.12 Å 3 ) 95 make the charge–dipole interactions between Fe( ii ) and H 2 O 2 dominant over the dispersive interactions, and the contribution of the former shadows that of the latter. We estimate a free energy barrier Δ G H 2 O 2 ,abs = 41.34 kJ mol −1 , from the integration of the mean force between 1.88 and 1.62 Å, along with a positive entropy Δ S H 2 O 2 ,abs = 91.80 J (mol −1 K −1 ), which can be a consequence again that the vibrational freedom increases as the HO–OH bond is split to form Fe( iv )O and an OH radical.…”

Low energy electron scattering cross sections of cyanotriacetylene (HC7N) based on ab-initio R-matrix method

“…Generally, two shallow minima are evident around 50°and 125°scattering angle. These deep minima may arise from various physical phenomena, such as the prevalent contribution of 'p' and 'd' wave scattering or the destructive interference of partial scattering waves, making precise attribution challenging [45]. For a more comprehensive analysis, we calculated the DCS for all three molecules and constructed heat maps.…”