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Enantiomerization of Environmentally Significant Overcrowded Polychlorinated Biphenyls (PCBs)

✍ Scribed by P. Ulrich Biedermann; Volker Schurig; Israel Agranat

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
208 KB
Volume
9
Category
Article
ISSN
0899-0042

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✦ Synopsis

The rotational barriers of overcrowded PCBs are predicted by ab initio methods including electron correlation, thus settling the controversy between theory and experiment. For 2,2Ј,3,3Ј,4,6Ј-hexachlorobiphenyl (PCB 132), an enantiomerization barrier of 185 kJ/mol is calculated by B3LYP/6-31G*, in excellent agreement with the experimental data.

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