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Studies of thermodynamic properties and relative stability of a series of polyfluorinated dibenzo-p-dioxins by density functional theory

โœ Scribed by Xi Yang; Hui Liu; Haifeng Hou; Alison Flamm; Xuesheng Zhang; Zunyao Wang


Book ID
108172610
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
232 KB
Volume
181
Category
Article
ISSN
0304-3894

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Study of stability and thermodynamic pro
โœ Hong X. Liu; Guo Y. Yang; Zun Y. Wang; Lian S. Wang ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 126 KB

## Abstract The thermodynamic properties of 76 polychlorinated dihydrophezines (PCDPs) in the gaseous state at 298.15โ€‰K and 101.325โ€‰kPa, have been calculated using the density functional theory (the BHANDHLYP/6โ€31G\*) with Gaussian 03 program. Based on these data, the isodesmic reactions were desig