ENANTIOMERIZATION OF ENVIRONMENTALLY SIGNIFICANT OVERCROWDED POLYCHLORINATED-BIPHENYLS (PCBS)

Authors
BIEDERMANN PU SCHURIG V AGRANAT I
Citation
Pu. Biedermann et al., ENANTIOMERIZATION OF ENVIRONMENTALLY SIGNIFICANT OVERCROWDED POLYCHLORINATED-BIPHENYLS (PCBS), Chirality, 9(4), 1997, pp. 350-353
Citations number
22
Categorie Soggetti
Chemistry Medicinal","Pharmacology & Pharmacy
Journal title
Chirality → ACNP
ISSN journal
08990042
Volume
9
Issue
4
Year of publication
1997
Pages
350 - 353
Database
ISI
SICI code
0899-0042(1997)9:4<350:EOESOP>2.0.ZU;2-N
Abstract
The relational barriers of overcrowded PCBs are predicted by ab initio methods including electron correlation, thus settling the controversy between theory and experiment. For 2,2',3,3',4,6'-hexachlorobiphenyl (PCB 132), an enantiomerization barrier of 185 kJ/mol is calculated by B3LYP/6-31G, in excellent agreement with the experimental data. (C) 1997 Wiley-Liss, Inc.