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Theoretical aspects of the enantiomeric resolution of dimetallo helicates with different surface topologies on cellulose columns

Theoretical aspects of the enantiomeric resolution of dimetallo helicates with different surface topologies on cellulose columns
Theoretical aspects of the enantiomeric resolution of dimetallo helicates with different surface topologies on cellulose columns
Cellulose has been used to separate the enantiomers of a range of dimetallo coordination compounds with different surface topologies. The compounds are all approximately cylindrical in shape, but are based on octahedral coordination at the metals and are also helical. When separation has been achieved, the first eluted enantiomer has always been proven to have a negative circular dichroism (CD) signal for its longest wavelength metal to ligand charge transfer band. In order to understand the underlying basis for the elution order, gas phase molecular dynamics and snap-shot minimisations of each enantiomer with the repeat unit of cellulose, glucose, have been undertaken. For new dimetallo helicates, it is important to have a quick assessment of the enantiomeric identity of the first eluted compound. To this end, the coupled-oscillator model of CD has been applied to relate the signs of the CD signals to the identity of the enantiomers. This correlation is consistent with crystallographic data for the first eluted enantiomer of the parent compound.
molecular modelling, ligand, chromatography, dimetallo helicates, separation, glucose, circular dichroism, cellulose
1082-6076
2995-3003
Khalid, S.
90fbd954-7248-4f47-9525-4d6af9636394
Rodger, P.M.
1877d68e-9800-4edb-9e6c-8829df27eb49
Rodger, A.
26a2e736-c8d3-4b88-889d-ef20d919ffbf
Khalid, S.
90fbd954-7248-4f47-9525-4d6af9636394
Rodger, P.M.
1877d68e-9800-4edb-9e6c-8829df27eb49
Rodger, A.
26a2e736-c8d3-4b88-889d-ef20d919ffbf

Khalid, S., Rodger, P.M. and Rodger, A. (2005) Theoretical aspects of the enantiomeric resolution of dimetallo helicates with different surface topologies on cellulose columns. Journal of Liquid Chromatography & Related Technologies, 28 (19), 2995-3003. (doi:10.1080/10826070500294966).

Record type: Article

Abstract

Cellulose has been used to separate the enantiomers of a range of dimetallo coordination compounds with different surface topologies. The compounds are all approximately cylindrical in shape, but are based on octahedral coordination at the metals and are also helical. When separation has been achieved, the first eluted enantiomer has always been proven to have a negative circular dichroism (CD) signal for its longest wavelength metal to ligand charge transfer band. In order to understand the underlying basis for the elution order, gas phase molecular dynamics and snap-shot minimisations of each enantiomer with the repeat unit of cellulose, glucose, have been undertaken. For new dimetallo helicates, it is important to have a quick assessment of the enantiomeric identity of the first eluted compound. To this end, the coupled-oscillator model of CD has been applied to relate the signs of the CD signals to the identity of the enantiomers. This correlation is consistent with crystallographic data for the first eluted enantiomer of the parent compound.

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More information

Published date: 2005
Keywords: molecular modelling, ligand, chromatography, dimetallo helicates, separation, glucose, circular dichroism, cellulose

Identifiers

Local EPrints ID: 54195
URI: http://eprints.soton.ac.uk/id/eprint/54195
ISSN: 1082-6076
PURE UUID: 90a8e43c-ef03-4fd1-b1ed-651a3ba0e96d
ORCID for S. Khalid: ORCID iD orcid.org/0000-0002-3694-5044

Catalogue record

Date deposited: 31 Jul 2008
Last modified: 17 Dec 2019 01:44

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Author: S. Khalid ORCID iD
Author: P.M. Rodger
Author: A. Rodger

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