109.4. 125.2. Table S2. Dissociation energy of hydrogen and electron of prepared N-hydroxybenzylidene hydrazines in methanol. Compound. BDE (kJ/mol). IP.
Supplementary Materials: Synthesis and Free Radical Scavenging Activity of New Hydroxybenzylidene Hydrazines Frantisek Sersen, Fridrich Gregan, Peter Kotora, Jarmila Kmetova, Juraj Filo, DuĊĦan Loos and Juraj Gregan
Table S1. Proton dissociation energy of prepared N-hydroxybenzylidene hydrazines in methanol. The position of hydroxyl group in bezilidene ring is indicated (pos.i). PDE (kJ/mol) Compound
5a 5b 5c 5d 5e 5f 5g 5h
pos.2
pos.3
251.8 141.2 127.0
183.0
100.5 154.7
pos.4 202.5
pos.5
pos.6
145.0 110.2 92.3 125.4
136.4 110.8 100.4 162.5 109.4
161.4 125.2
Table S2. Dissociation energy of hydrogen and electron of prepared N-hydroxybenzylidene hydrazines in methanol. Compound
BDE (kJ/mol)
pos.2 5a 5b 5c 5d 5e 5f 5g 5h
456.0 339.1 309.8 313.4 351.6
pos.3
pos.4 408.8
pos.5
pos.6
387.2 342.8 421.3 305.3 315.6
319.3 421.9 313.3 359.5 299.5
358.3 315.4
IP
881.1 888.0 880.2 865.3 918.8 887.8 884.0 884.7
Table S3. Proton affinity of prepared N-hydroxybenzylidene hydrazines in methanol. PA (kJ/mol) Compound
5a
pos.2
pos.3
pos.4 249.7
pos.5
pos.6
5b 5c 5d 5e 5f 5g 5h
325.8 229.3 241.7 219.0 225.5
251.4 236.0 268.0 248.9
249.4 251.5 225.5 226.3 237.1 245.3
220.0 239.6
Table S4. Electron transfer enthalpy of prepared N-hydroxybenzylidene hydrazines in methanol. Compound
ETE (kJ/mol)
pos.2 5a 5b 5c 5d 5e 5f 5g 5h
360.26 339.9 298.2 324.6 356.2
pos.3
pos.4 389.2
pos.5
pos.6
365.8 337.0 402.0 284.0 308.6
281.3 403.2 318.0 363.3 284.4
368.4 305.9
Table S5. Proton dissociation energy of prepared N-hydroxybenzylidene hydrazines in water. PDE (kJ/mol) Compound
5a 5b 5c 5d 5e 5f 5g 5h
pos.2 212.0 100.5 86.9 61. 2 117.4
pos.3
pos.4 161.7
pos.5
pos.6
142.7 104.0 173.7 53.1 85.1
103.1 174.13 61.1 121.1 69.3
120.0 85.0
Table S6. Dissociation energy of hydrogen and electron of prepared N-hydroxybenzylidene hydrazines in water. Compound
BDE (kJ/mol)
pos.2 5a
pos.3
pos.4 408.7
pos.5
pos.6
IP
880.6
5b 5c 5d 5e 5f 5g 5h
456.2 339.3 309.8 313.6 364.4
387.0 342.8 421.1 305.5 315.8
318.9 421.5 313.4 368.0 299.9
366.9 315.6
887.7 879.9 865.7 916.1 887.4 899.5 884.8
Table S7. Proton affinity of prepared N-hydroxybenzylidene hydrazines in water. PA (kJ/mol) Compound pos.2 5a 5b 276.6 5c 179.8 5d 192.4 5e 5f 169.6 5g 183.8 5h
pos.3
pos.4 199.7
pos.5
pos.6
201. 1 186.2 197.9 201.3 186.7
216.9 198.1 175.9 185.1 195.8
177.6 189.1
Table S8. Electron transfer enthalpy of prepared N-hydroxybenzylidene hydrazines in water. Compound
