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

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dc.contributor.authorSopanant Dattaen_US
dc.contributor.authorTaweetham Limpanuparben_US
dc.contributor.otherMahidol Universityen_US
dc.date.accessioned2020-12-28T04:01:23Z
dc.date.available2020-12-28T04:01:23Z
dc.date.issued2020-12-03en_US
dc.description.abstractAll 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 compounds were compared with the available data on their abundance and toxicity. Prediction models for trends in energy and planarity among these congeners were proposed. The results discussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.en_US
dc.identifier.citationMolecules (Basel, Switzerland). Vol.25, No.23 (2020)en_US
dc.identifier.doi10.3390/molecules25235697en_US
dc.identifier.issn14203049en_US
dc.identifier.other2-s2.0-85097483678en_US
dc.identifier.urihttps://repository.li.mahidol.ac.th/handle/20.500.14594/60383
dc.rightsMahidol Universityen_US
dc.rights.holderSCOPUSen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85097483678&origin=inwarden_US
dc.subjectBiochemistry, Genetics and Molecular Biologyen_US
dc.subjectChemistryen_US
dc.titleQuantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysisen_US
dc.typeArticleen_US
dspace.entity.typePublication
mu.datasource.scopushttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85097483678&origin=inwarden_US

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