PDFE

AcronymDefinition
PDFEPattern-Dependent Decision Feedback Equalizer
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For all study compounds, PDFE values (Table 7S) are negative in benzene, meaning that the proton transfer reaction from the molecules is thermodynamically spontaneous in that solvent.
The Substitution Effect on Reaction Enthalpies of Antioxidant Mechanisms of Juglone and Its Derivatives in Gas and Solution Phase: DFT Study
From Table 5, it can also be observed that the PA and PAFE values are always higher than the PDE and PDFE values, buttressing the higher reactivity of the cationic radicals.
PDFE PA PAFE ETE ETFE (kj/mol) (kj/mol) (kj/mol) (kj/mol) (kj/mol) Gas J 865.2 1422.0 1386.1 312.7 302.2 Mg(II) -9.1 473.5 444.4 1133.1 1122.8 Ca(II) 113.9 562.8 533.9 1050.8 1040.3 Fe(II) -8.7 414.5 386.6 1176.5 1167.3 Co(II) -14.1 408.6 380.4 1169.8 1161.8 Ni(II) -40.8 400.7 375.4 1206.4 1197.3 Cu(II) 2.7 411.4 381.1 1203.9 1198.7 Cu(I) 381.0 894.1 867.4 746.1 735.5 Zn(II) -17.6 422.5 393.6 1180.3 1170.5 Water J -42.6 192.2 109 386.2 330.0 Mg(II) -168.6 33.4 -45.1 493.3 438.4 Ca(II) -110.7 82.3 7.3 452.5 391.5 Fe(II) -193.8 7.1 -73.3 497.0 443.7 Co(II) -195.7 26.4 -54.2 499.8 446.7 Ni(II) -203.2 -8.8 -90.0 552.1 497.4 Cu(II) -262.6 -67.3 -147.8 559.7 503.6 Cu(I) -147.8 65.5 -20.5 429.6 379.4 Zn(II) -174.8 15.6 -66.3 507.5 451.5
Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity
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