DFT Calculation on 76 Polychlorophenazines: Their Thermodynamic Function and Implication of Cl Substituted Position

Table 3

Thermodynamic parameters by B3LYP/6-31G^∗ for PCPZs.

Molecular	𝑆^𝜃	Δ𝑓𝐻^𝜃	Δ𝑓𝐺^𝜃𝑤	Δ𝑓𝐺^𝜃𝑤,R	𝐶𝑝,𝑚,J⋅(mol⋅K)^−1				𝑁𝛼	𝑁𝛽	𝑁𝑜	𝑁𝑚	𝑁𝑝	𝑁1,9
	J⋅(mol⋅K)^−1	kJ⋅mol^−1	kJ⋅mol^−1	kJ⋅mol^−1	Constant	10^3𝑇	10^4𝑇^−1	10^6𝑇^−2
PZ	93.9	237.0^a	398.9		575.69	2.15	1.67	1.54	0	0	0	0	0	0
1-	101.0	216.3	416.30	5.60	582.01	1.24	1.62	1.46	1	0	0	0	0	0
2-	101.2	208.7	410.71	0.00	581.67	1.18	1.61	1.46	0	1	0	0	0	0
1,2-	107.9	200.4	440.95	18.52	588.57	4.71	1.56	1.39	1	1	1	0	0	0
1,3-	108.2	191.5	434.08	11.65	588.22	4.63	1.56	1.39	1	1	0	1	0	0
1,4-	108.1	198.1	437.34	14.92	588.44	4.65	1.56	1.39	2	0	0	0	1	0
1,6-	108.1	196.6	435.79	13.37	588.40	4.66	1.56	1.39	2	0	0	0	0	0
1,7-	108.3	189.0	429.11	6.68	588.03	4.58	1.55	1.38	1	1	0	0	0	0
1,8-	108.2	189.2	429.03	6.60	588.06	4.59	1.55	1.38	1	1	0	0	0	0
1,9-	108.1	198.0	438.74	16.32	588.45	4.67	1.56	1.39	2	0	0	0	0	1
2,3-	108.0	195.4	438.28	15.85	588.24	4.64	1.56	1.38	0	2	1	0	0	0
2,7-	108.4	181.2	422.90	0.48	587.70	4.51	1.55	1.38	0	2	0	0	0	0
2,8-	108.3	181.1	422.43	0.00	587.69	4.51	1.55	1.38	0	2	0	0	0	0
1,2,3-	114.7	190.7	474.61	26.97	595.38	8.27	1.51	1.32	1	2	2	1	0	0
1,2,4-	115.0	184.9	467.91	20.27	595.19	8.17	1.51	1.32	2	1	1	1	1	0
1,2,6-	115.0	181.3	460.39	12.75	594.97	8.13	1.50	1.32	2	1	1	0	0	0
1,2,7-	115.1	173.6	453.76	6.12	594.59	8.04	1.50	1.31	1	2	1	0	0	0
1,2,8-	115.1	173.7	454.56	6.92	594.61	8.06	1.50	1.31	1	2	1	0	0	0
1,2,9-	115.0	182.6	464.38	16.73	595.03	8.15	1.50	1.32	2	1	1	0	0	1
1,3,6-	115.3	172.6	454.84	7.20	594.67	8.06	1.50	1.31	2	1	0	1	0	0
1,3,7-	115.5	164.8	447.84	0.19	594.33	8.00	1.50	1.31	1	2	0	1	0	0
1,3,8-	115.5	164.9	447.64	0.00	594.31	7.99	1.50	1.31	1	2	0	1	0	0
1,3,9-	115.3	173.6	457.51	9.86	594.70	8.08	1.50	1.31	2	1	0	1	0	1
1,4,6-	115.2	180.4	461.27	13.63	594.95	8.11	1.50	1.32	3	0	0	0	1	1
1,4,7-	115.4	171.5	450.72	3.07	594.53	8.01	1.50	1.31	2	1	0	0	1	0
2,3,6-	115.1	176.5	458.91	11.26	594.69	8.09	1.50	1.31	1	2	1	0	0	0
2,3,7-	115.2	168.6	451.44	3.80	594.35	8.01	1.49	1.30	0	3	1	0	0	0
1,2,3,4-	121.4	187.7	511.64	37.59	602.62	11.92	1.46	1.26	2	2	3	2	1	0
1,2,3,6-	121.7	172.1	493.95	19.90	601.87	11.72	1.45	1.25	2	2	2	1	0	0
1,2,3,7-	122.0	164.3	489.41	15.36	601.48	11.64	1.44	1.24	1	3	2	1	0	0
1,2,3,8-	121.9	164.4	488.71	14.66	601.49	11.63	1.44	1.24	1	3	2	1	0	0
1,2,3,9-	121.8	173.3	497.72	23.66	601.91	11.74	1.45	1.25	2	2	2	1	0	1
1,2,4,6-	122.1	167.6	492.05	17.99	601.69	11.62	1.45	1.25	3	1	1	1	1	1
1,2,4,7-	122.2	158.9	481.24	7.19	601.31	11.54	1.45	1.24	2	2	1	1	1	0
1,2,4,8-	122.1	158.9	481.76	7.71	601.33	11.55	1.45	1.24	2	2	1	1	1	0
1,2,4,9-	122.1	167.7	491.84	17.78	601.74	11.64	1.45	1.25	3	1	1	1	1	1
1,2,6,7-	121.9	166.3	485.61	11.56	601.55	11.60	1.45	1.24	2	2	2	0	0	0
1,2,6,8-	122.2	157.6	480.07	6.01	601.29	11.55	1.44	1.24	2	2	1	1	0	0
1,2,6,9-	122.1	165.5	486.32	12.26	601.55	11.58	1.45	1.25	3	1	1	0	1	1
1,2,7,8-	122.0	161.5	484.21	10.15	601.29	11.56	1.44	1.24	1	3	2	0	0	0
1,2,7,9-	122.2	158.8	483.56	9.51	601.29	11.55	1.44	1.24	2	2	1	1	0	1
1,2,8,9-	121.8	167.6	490.32	16.26	601.61	11.62	1.45	1.24	2	2	2	0	0	1
1,3,6,8-	122.4	149.3	474.06	0.00	600.99	11.48	1.44	1.24	2	2	0	2	0	0
1,3,6,9-	122.3	157.0	480.35	6.29	601.24	11.51	1.45	1.24	3	1	0	1	1	1
1,3,7,8-	122.2	152.8	477.27	3.22	600.97	11.49	1.44	1.23	1	3	1	1	0	0
1,3,7,9-	122.4	150.0	476.43	2.37	600.99	11.49	1.44	1.24	2	2	0	2	0	1
1,4,6,9-	122.3	164.7	487.84	13.79	601.51	11.55	1.45	1.25	4	0	0	0	2	2
1,4,7,8-	122.1	159.6	480.73	6.68	601.22	11.52	1.44	1.24	2	2	1	0	1	0
2,3,7,8-	122.0	156.3	480.52	6.47	600.99	11.50	1.44	1.23	0	4	2	0	0	0
1,2,3,4,6-	128.5	170.6	536.64	25.09	609.15	15.38	1.40	1.18	3	2	3	2	1	1
1,2,3,4,7-	128.6	162.0	526.50	14.95	608.78	15.31	1.40	1.18	2	3	3	2	1	0
1,2,3,6,7-	128.6	157.4	519.92	8.37	608.48	15.20	1.39	1.17	2	3	3	1	0	0
1,2,3,6,8-	129.0	149.2	515.79	4.24	608.20	15.15	1.39	1.17	2	3	2	2	0	0
1,2,3,6,9-	128.9	156.8	520.97	9.42	608.45	15.17	1.39	1.17	3	2	2	1	1	1
1,2,3,7,8-	128.7	152.6	518.51	6.96	608.19	15.15	1.39	1.17	1	4	3	1	0	0
1,2,3,7,9-	128.9	150.0	517.98	6.44	608.20	15.15	1.39	1.17	2	3	2	2	0	1
1,2,3,8,9-	128.7	158.6	523.53	11.99	608.50	15.21	1.39	1.17	2	3	3	1	0	1
1,2,4,6,7-	128.9	153.1	517.96	6.42	608.31	15.10	1.39	1.18	3	2	2	1	1	1
1,2,4,6,8-	129.3	144.6	512.53	0.98	608.04	15.06	1.39	1.17	3	2	1	2	1	1
1,2,4,6,9-	129.2	152.4	518.64	7.10	608.29	15.08	1.40	1.18	4	1	1	1	2	2
1,2,4,7,8-	129.0	147.3	512.80	1.25	608.02	15.06	1.39	1.17	2	3	2	1	1	0
1,2,4,7,9-	129.3	144.7	511.55	0.00	608.03	15.05	1.39	1.17	3	2	1	2	1	1
1,2,4,8,9-	129.0	153.1	518.28	6.74	608.34	15.12	1.39	1.18	3	2	2	1	1	1
1,2,3,4,6,7-	135.4	156.3	563.76	23.06	615.78	18.87	1.35	1.11	3	3	4	2	1	1
1,2,3,4,6,8-	135.6	148.0	557.70	17.00	615.51	18.82	1.34	1.11	3	3	3	3	1	1
1,2,3,4,6,9-	135.5	155.7	564.27	23.56	615.77	18.84	1.35	1.11	4	2	3	2	2	2
1,2,3,4,7,8-	135.3	150.6	557.35	16.65	615.49	18.82	1.34	1.10	2	4	4	2	1	0
1,2,3,6,7,8-	135.5	149.1	557.52	16.82	615.39	18.80	1.34	1.10	2	4	4	2	0	0
1,2,3,6,7,9-	135.7	144.6	540.70	0.00	615.24	18.71	1.34	1.10	3	3	3	2	1	1
1,2,3,6,8,9-	135.6	144.8	553.46	12.76	615.24	18.70	1.34	1.11	3	3	3	2	1	1
1,2,3,7,8,9-	135.3	150.0	558.88	18.18	615.41	18.80	1.34	1.10	2	4	4	2	0	1
1,2,4,6,7,9-	136.0	140.4	550.28	9.58	615.12	18.62	1.34	1.11	4	2	2	2	2	2
1,2,4,6,8,9-	135.9	140.4	549.89	9.19	615.10	18.61	1.34	1.11	4	2	2	2	2	2
1,2,3,4,6,7,8-	142.1	148.2	599.58	4.08	622.73	22.48	1.29	1.04	3	4	5	3	1	1
1,2,3,4,6,7,9-	142.4	143.8	595.49	0.00	622.59	22.39	1.29	1.04	4	3	4	3	2	2
1,2,3,4,6,7,8,9-	148.7	147.4	641.63		630.04	26.15	1.24	0.98	4	4	6	4	2	2

^aData from [19].