TY - JOUR
T1 - Enantiomerization of environmentally significant overcrowded polychlorinated biphenyls (PCBs)
AU - Biedermann, P. Ulrich
AU - Schurig, Volker
AU - Agranat, Israel
PY - 1997
Y1 - 1997
N2 - The rotational barriers of overcrowded PCBs are predicted by ab initio methods including electron correlation, thus settling the controversy between theory and experiment. For 2,2',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.
AB - The rotational barriers of overcrowded PCBs are predicted by ab initio methods including electron correlation, thus settling the controversy between theory and experiment. For 2,2',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.
KW - Ab initio calculations
KW - Atropisomerism
KW - Chirality
KW - Density functional theory
KW - Electron correlation
KW - Non-planar aromatics
KW - Pollutants
KW - Xenobiotics
UR - http://www.scopus.com/inward/record.url?scp=0030852591&partnerID=8YFLogxK
U2 - 10.1002/(SICI)1520-636X(1997)9:4<350::AID-CHIR6>3.0.CO;2-H
DO - 10.1002/(SICI)1520-636X(1997)9:4<350::AID-CHIR6>3.0.CO;2-H
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AN - SCOPUS:0030852591
SN - 0899-0042
VL - 9
SP - 350
EP - 353
JO - Chirality
JF - Chirality
IS - 4
ER -