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Study of Structural and Thermodynamic Properties for Polychlorinated Dibenzothiophenes by Density Functional Theory

✍ Scribed by Chen, Shu D.; Liu, Hong X.; Wang, Zun Y.

Book ID
121475895
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
58 KB
Volume
52
Category
Article
ISSN
0021-9568

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