Enantiomerization of environmentally significant overcrowded polychlorinated biphenyls (PCBs)

P. Ulrich Biedermann; Volker Schurig; Israel Agranat

doi:10.1002/(SICI)1520-636X(1997)9:4<350::AID-CHIR6>3.0.CO;2-H

Enantiomerization of environmentally significant overcrowded polychlorinated biphenyls (PCBs)

P. Ulrich Biedermann
, Volker Schurig
, Israel Agranat^*

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	350-353
Number of pages	4
Journal	Chirality
Volume	9
Issue number	4
DOIs	https://doi.org/10.1002/(SICI)1520-636X(1997)9:4<350::AID-CHIR6>3.0.CO;2-H
State	Published - 1997

Keywords

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

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10.1002/(SICI)1520-636X(1997)9:4<350::AID-CHIR6>3.0.CO;2-H

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abstract = "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.",

keywords = "Ab initio calculations, Atropisomerism, Chirality, Density functional theory, Electron correlation, Non-planar aromatics, Pollutants, Xenobiotics",

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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 - https://www.scopus.com/pages/publications/0030852591

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JO - Chirality

JF - Chirality

IS - 4

ER -

Enantiomerization of environmentally significant overcrowded polychlorinated biphenyls (PCBs)

Abstract

Keywords

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