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

Table 2

Thermodynamic properties and stability constants for 1 and 2 at various temperatures *.

Compound	TEMP/ K	ΔE/kJ/mol	ΔZPE/kJ/mol	ΔH T/kJ/mol	ΔH/kJ/mol	ΔS/kJ/mol	ΔG/kJ/mol	log K
	298.15	−689.92	−67.08	−17.07	−774.07	−0.71	−561.82	98.43
	600.00	−689.92	−67.08	−21.04	−778.04	−0.73	−338.22	29.45
1	900.00	−689.92	−67.08	−24.41	−781.41	−0.74	−111.57	6.48
	1200.00	−689.92	−67.08	−28.93	−785.93	−0.75	118.05	−5.14
	1500.00	−689.92	−67.08	−34.94	−791.94	−0.76	350.24	−12.20
	298.15	−1039.98	−15.96	−21.59	−1077.53	−1.07	−759.34	133.04
	600.00	−1039.98	−15.96	−25.07	−1081.01	−1.09	−428.30	37.29
2	900.00	−1039.98	−15.96	−24.21	−1080.15	−1.09	−96.01	5.57
	1200.00	−1039.98	−15.96	−22.51	−1078.46	−1.10	237.51	−10.34
	1500.00	−1039.98	−15.96	−21.31	−1077.26	−1.10	571.87	−19.91

*ΔH = ΔE + ΔZPE + ΔH_T.