Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands

Table 3

Calculated changes of thermodynamic properties in combustion^a.

Compound	TEMP/K	ΔE/kJ/mol	ΔZPE/kJ/mol	ΔHT/kJ/mol	ΔcH/kJ/mol
	298.15	−3515.07	−154.08	62.72	−3606.43
	600.00	−3515.07	−154.08	56.71	−3612.44
1	900.00	−3515.07	−154.08	19.25	−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	−183.07	70.25	−3654.03
	600.00	−3541.21	−183.07	59.70	−3664.58
2	900.00	−3541.21	−183.07	14.72	−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.