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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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Bibliografiske detaljer
Udgivet i:Molecules
Main Authors: Datta, Sopanant, Limpanuparb, Taweetham
Format: Artigo
Sprog:Inglês
Udgivet: MDPI 2020
Fag:
Online adgang: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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