Enantiomerization of environmentally significant overcrowded polychlorinated biphenyls (PCBs)

Chirality

Volumn 9, Issue 4, 1997, Pages 350-353

  Biedermann, P Ulrich ^a   Schurig, Volker ^a,b   Agranat, Israel ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

Ab initio calculations; Atropisomerism; Chirality; Density functional theory; Electron correlation; Non planar aromatics; Pollutants; Xenobiotics

Indexed keywords

POLYCHLORINATED BIPHENYL; XENOBIOTIC AGENT;

ARTICLE; CHIRALITY; ENANTIOMER; GEOMETRY; ISOMERISM; POLLUTANT; PRIORITY JOURNAL;

EID: 0030852591     PISSN: 08990042     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1520-636X(1997)9:4<350::AID-CHIR6>3.0.CO;2-H     Document Type: Article

References (24)

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11. The PCB levels in human breast milk are of specific concern because of the potential health damage which may be caused to the nursed baby. Gonzàlez, M.J., Ramos, L, Hernández, L.M. Levels of coplanar PCBs in human breast milk at different times of lactation. Bull. Environ. Contam. Toxicol. 54:349-356, 1995.
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21. Ab initio HF/STO-3G, and HF/6-31G* optimization of unsubstituted biphenyl have previously been reported: Häfelinger G., Regelmann, C. Refined ab initio 6-31G split-valence basis set optimization of the molecular structures of biphenyl in twisted, planar, and perpendicular conformations. J. Comput. Chem. 8:1057-1065, 1987; Häfelinger, G., Regelmann, C. Ab initio STO-3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl. J. Comput. Chem. 6:368-376, 1985.
22. Ab initio HF/STO-3G, and HF/6-31G* optimization of unsubstituted biphenyl have previously been reported: Häfelinger G., Regelmann, C. Refined ab initio 6-31G split-valence basis set optimization of the molecular structures of biphenyl in twisted, planar, and perpendicular conformations. J. Comput. Chem. 8:1057-1065, 1987; Häfelinger, G., Regelmann, C. Ab initio STO-3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl. J. Comput. Chem. 6:368-376, 1985.
23. The estimated heat of formation of PCB 132 was 36.9 kJ/mol (8.8 kcal/mol): Holmes, D.A., Harrison, B.K., Dolfing, J. Estimation of Gibbs Free Energies of Formation for polychlorinated biphenyls. Environ. Sci. Technol. 27:725-731, 1993.
24. 12 Calculated values are ΔE, unconnected for zero point energy, thermal energy and entropy.