奥付

<p>The reaction enthalpies (Δ<i>H</i>), reaction Gibbs energies (Δ<i>G</i>) and energy barrier heights with ZPE corrections (Δ<i>E</i>+ZPE), at 298 K, for the reactions of SA with ·OH in water phase (in kJ/mol).</p

物件索引

千葉医学雑誌70-

The transition state geometries of PIC and ISO from ABS reactions initiated by •OH.

<p>The elongations of the breaking bonds are smaller than those of the forming bonds, indicating these TS are all reactant-like, i.e. these reactions are all exothermic in light of the Hammond’s postulate. These agree with our calculated results in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0133259#pone.0133259.t002" target="_blank">Table 2</a>.</p

The potential energy surfaces for the reactions of SA with ·NO₂ in water phase.

<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To facilitate the comparison, the energy of the reactants are set to zero.</p

The optimized geometries of PIC and ISO in the gas phase.

<p>The results show that both of PIC and ISO have an approximately planar structure. The dihedral angle between two benzene rings of PIC is about 179.95°, which is very consistent with the experimental result of 179.23°; the corresponding dihedral angel of ISO is -179.90°.</p

The potential energy surfaces of the reactions of PIC with •OH in the gas phase.

<p>The relative energies (in kJ/mol) were calculated at the M05-2X/6-311++G(d,p) + ZPE level. To facilitate comparison, the energy of the reactants are set to zero.</p

The reaction enthalpies (Δ<i>H</i>), reaction Gibbs energies (Δ<i>G</i>) and energy barrier heights with ZPE corrections (Δ<i>E</i>+ZPE), at 298 K, for the reactions of SA^- with ·NO₂ and ·OH in water phase (in kJ/mol).

<p>The reaction enthalpies (Δ<i>H</i>), reaction Gibbs energies (Δ<i>G</i>) and energy barrier heights with ZPE corrections (Δ<i>E</i>+ZPE), at 298 K, for the reactions of SA^- with ·NO₂ and ·OH in water phase (in kJ/mol).</p

The transition states and product complexes of PIC and ISO from RAF reaction initiated by •OOH.

<p>All TS have only one imaginary frequency, and in their vibrational mode, •OOH moves in a direction which is perpendicular to that of the carbon atom. The H atom attached to that carbon atom folds back slightly to accommodate the incoming of •OOH.</p

The optimized geometry of SA in the gas phase.

<p>The result show that SA has an approximately planar structure. The dihedral angle between benzene ring and carbonyl group is ~179.56.</p

The transition state geometries of PIC-I and ISO-I from ABS reactions initiated by •OH.

<p>The elongations of the breaking bonds are smaller than those of the forming bonds, indicating that these TS are all reactant-like, i.e. these reactions are all exothermic in light of the Hammond’s postulate. These agree with our calculated results in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0133259#pone.0133259.t007" target="_blank">Table 7</a>.</p