Table 3: Calculated changes of thermodynamic properties in combustiona.

CompoundTEMP/KΔE/kJ/molΔZPE/kJ/molΔHT/kJ/molΔcH/kJ/mol

298.15−3515.07−154.0862.72−3606.43
600.00−3515.07−154.0856.71−3612.44
1900.00−3515.07−154.0819.25−3649.90
1200.00−3515.07−154.08−27.13−3696.28
1500.00−3515.07−154.08−76.05−3745.20

298.15−3541.21−183.0770.25−3654.03
600.00−3541.21−183.0759.70−3664.58
2900.00−3541.21−183.0714.72−3709.56
1200.00−3541.21−183.07−39.64−3763.92
1500.00−3541.21−183.07−96.62−3820.90

aCombustion reactions: C5H8N20Ni2  + 8O2  = 5CO2  + 4H2O + 10N2  + 2NiO for complex 1, and C5H4N28Ni2  + 7O2  = 5CO2  + 2H2O + 14N2  + 2NiO for complex 2.