DFT Calculation on 76 Polychlorophenazines : Their Thermodynamic Function and Implication of Cl Substituted Position
Joint Authors
Wang, Lian-Sheng
Liu, Hui
Wang, Zun-Yao
Yu, Hong-Xia
Source
International Journal of Chemical Engineering
Issue
Vol. 2008, Issue 2008 (31 Dec. 2008), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2008-11-17
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Engineering Sciences and Information Technology
Abstract EN
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 calculated with the same program.
Based on these data, the isodesmic reactions were designed to calculate the standard formation heat (ΔfHθ) and standard free energy of formation in water (ΔfGwθ).
The dependences of these thermodynamic parameters on the numbers and positions of chlorine substitution (NPCS) were discussed.
It is suggested that Sθ, ΔfHθ, and ΔfGwθ of PCPZs varied greatly with NPCS.
Moreover, the values of molar heat capacity at constant pressure (Cp,m) from 200 to 1800 K for PCPZ congeners were calculated using a statistical thermodynamics calculation program based on Gaussian output files, and the temperature-dependence relation of Cp,m was obtained using the least-squares method.
In addition, according to the relative magnitude of their ΔfGwθ, the relative stability order of PCPZ congeners was theoretically proposed.
American Psychological Association (APA)
Yu, Hong-Xia& Liu, Hui& Wang, Zun-Yao& Wang, Lian-Sheng. 2008. DFT Calculation on 76 Polychlorophenazines : Their Thermodynamic Function and Implication of Cl Substituted Position. International Journal of Chemical Engineering،Vol. 2008, no. 2008, pp.1-6.
https://search.emarefa.net/detail/BIM-509780
Modern Language Association (MLA)
Yu, Hong-Xia…[et al.]. DFT Calculation on 76 Polychlorophenazines : Their Thermodynamic Function and Implication of Cl Substituted Position. International Journal of Chemical Engineering No. 2008 (2008), pp.1-6.
https://search.emarefa.net/detail/BIM-509780
American Medical Association (AMA)
Yu, Hong-Xia& Liu, Hui& Wang, Zun-Yao& Wang, Lian-Sheng. DFT Calculation on 76 Polychlorophenazines : Their Thermodynamic Function and Implication of Cl Substituted Position. International Journal of Chemical Engineering. 2008. Vol. 2008, no. 2008, pp.1-6.
https://search.emarefa.net/detail/BIM-509780
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-509780