DFT Calculation on 76 Polychlorophenazines: Their Thermodynamic Function and Implication of Cl Substituted Position
Thermodynamic functions, including enthalpy (Hθ) and entropy (Sθ) for 76 polychlorophenazines (PCPZs) in the gas state at 298.15 K and 101.325 kPa, have been calculated using the B3LYP/6-31G∗ level with Gaussian 03 program, and considered on solvation affects. Total free energy in water (Gw) was cal...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2008-01-01
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| Series: | International Journal of Chemical Engineering |
| Online Access: | http://dx.doi.org/10.1155/2008/938645 |
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