Competing SN2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes

David R. B. Brittain; Rinku Pandey; Kirti Kumari; Pooja Sharma; Gunjan Pandey; Rup Lal; Michelle L. Coote; John G. Oakeshott; Colin J. Jackson

doi:10.1039/C0CC02925D

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Competing S_N2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes†‡

David R. B. Brittain,^a Rinku Pandey,^b Kirti Kumari,^c Pooja Sharma,^c Gunjan Pandey,^b Rup Lal,^c Michelle L. Coote,*^a John G. Oakeshott*^b and Colin J. Jackson*^ab

Author affiliations

* Corresponding authors

^a Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia
E-mail: cjackson@rsc.anu.edu.au, mcoote@rsc.anu.edu.au

^b CSIRO Entomology, Canberra, Australia
E-mail: john.oakeshott@csiro.au

^c Department of Zoology, University of Delhi, Delhi, India

Abstract

Quantum chemistry calculations have been used alongside experimental kinetic analysis to investigate the competition between S_N2 and E2 mechanisms for the dechlorination of hexachlorocyclohexane isomers, revealing that enzyme specificity reflects the intrinsic reactivity of the various isomers.

This article is part of the themed collection: Enzymes and Proteins

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Supplementary files

Additional tables and figures, full computational details, complete optimized geometries, corresponding total energies, docking, and experimental procedures. PDF (2936K)

Article information

DOI: https://doi.org/10.1039/C0CC02925D
Article type: Communication
Submitted: 30 jul 2010
Accepted: 12 okt 2010
First published: 16 nov 2010

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Chem. Commun., 2011,47, 976-978

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Competing S_N2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes

D. R. B. Brittain, R. Pandey, K. Kumari, P. Sharma, G. Pandey, R. Lal, M. L. Coote, J. G. Oakeshott and C. J. Jackson, Chem. Commun., 2011, 47, 976 DOI: 10.1039/C0CC02925D

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