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

Table 1

Thermodynamic data used for calculating Δ_𝑓𝐻^𝜃 and Δ_𝑓𝐺^𝜃 of PCPZs.

Number	Formula or name	Δ𝑓𝐻^𝜃/(kJ⋅mol^−1)	Δ𝑓𝐺^𝜃/(kJ⋅mol^−1)	𝐻^𝜃/(Hartree)	𝐺^𝜃/(Hartree)	𝑆^𝜃/(J⋅mol^−1⋅K^−1)
1	Benzene(PhH)	82.9^a	129.66^a	−232.14258	−232.17302	—
2	Chlorobenzene(CB)	51.8^a	99.07^a	−691.74731	−691.78288	—
3	Phenazine(PZ)	237.0^a	—	−571.425835	−571.470458	93.916
4	Graphite(C)	0	—	—	—	5.74^a
5	Nitrogen(N2)	0	—	—	—	45.77^a
6	Hydrogen(H2)	0	—	—	—	130.57^a

^aData from [19] and other data from B3LYP/6-31G^∗ calculations.