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Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis

All the possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs), and biphenyls (PCBs) were studied by the quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p), and MP2/cc-pVTZ. The calculated stabilities and structures of these compoun...

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Vydáno v:Molecules
Hlavní autoři: Datta, Sopanant, Limpanuparb, Taweetham
Médium: Artigo
Jazyk:Inglês
Vydáno: MDPI 2020
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7730433/
https://ncbi.nlm.nih.gov/pubmed/33287203
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25235697
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