Reactivity of polychlorinated biphenyls in nucleophilic and electrophilic substitutions

•Quantum chemical calculations were carried out for PCBs congeners.•Calculated descriptors were used to explain the PCBs reactivity in SN and SE substitutions.•Obtained data were used to estimate the PCBs reactivity in the SN reactions.•Calculated descriptors were insufficient to explain the PCBs re...

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Veröffentlicht in:	Journal of hazardous materials 2014-08, Vol.278, p.491-499
Hauptverfasser:	Gorbunova, Tatyana I., Subbotina, Julia O., Saloutin, Viktor I., Chupakhin, Oleg N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic structure Carbon Congeners Density functional theory Descriptors Electrophilic substitution Mathematical analysis Methanol - chemistry Nitric Acid - chemistry Nucleophilic substitution PCBs Polychlorinated biphenyls Polychlorinated Biphenyls - chemistry Quantum chemistry Transformations
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