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Enantiomerization of Environmentally Significant Overcrowded Polychlorinated Biphenyls (PCBs)
Author(s) -
Biedermann P. Ulrich,
Schurig Volker,
Agranat Israel
Publication year - 1997
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/(sici)1520-636x(1997)9:4<350::aid-chir6>3.0.co;2-h
Subject(s) - chemistry , chirality (physics) , ab initio , computational chemistry , ab initio quantum chemistry methods , settling , environmental chemistry , analytical chemistry (journal) , thermodynamics , organic chemistry , molecule , quantum mechanics , physics , chiral symmetry breaking , nambu–jona lasinio model , quark
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. Chirality 9:350–353, 1997. © 1997 Wiley‐Liss, Inc.