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Issue 24, 2005
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Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD

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Abstract

We demonstrate quantum mechanically how to resolve enantiomers from an oriented racemic mixture taking advantage of photodissociation. Our approach employs a femtosecond ultraviolet (UV) laser pulse with specific linear polarization achieving selective photodissociation of one enantiomer from a mixture of L and R enantiomers. As a result, the selected enantiomer is destroyed in the electronically excited state while the opposite enantiomer is left intact in the ground state. As an example we use H2POSD which presents axial chirality. A UV pulse excites the lowest singlet excited state which has nσ* character and is, therefore, strongly repulsive along the P–S bond. The model simulations are performed using wavepackets which propagate on two dimensional potential energy surfaces, calculated along the chirality and dissociation reaction coordinates using the CASSCF level of theory.

Graphical abstract: Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD

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Publication details

The article was received on 11 Aug 2005, accepted on 17 Oct 2005 and first published on 09 Nov 2005


Article type: Paper
DOI: 10.1039/B511495K
Citation: Phys. Chem. Chem. Phys., 2005,7, 4096-4101
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    Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD

    L. González, J. Manz, B. Schmidt and M. F. Shibl, Phys. Chem. Chem. Phys., 2005, 7, 4096
    DOI: 10.1039/B511495K

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