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Density Functional Theory Studies on the Thermodynamic Properties of Polychlorinated Diphenyl Sulfides

โœ Scribed by Zeng, Xiao L.; Zhou, Tao; Yu, Yong S.


Book ID
127277836
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
124 KB
Volume
53
Category
Article
ISSN
0021-9568

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## 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