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Crystal structure and density functional theory studies of toxic quinone metabolites of polychlorinated biphenyls

✍ Scribed by Yang Song; Jyothirmai Ambati; Sean Parkin; Stephen E. Rankin; Larry W. Robertson; Hans-Joachim Lehmler


Book ID
113532368
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
585 KB
Volume
85
Category
Article
ISSN
0045-6535

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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