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Issue 12, 2015
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters

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Abstract

In this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine the electronic structure and hence, the spectra. The calculations have been performed using density functional theory for the properties of the ground state and time-dependent density functional theory for the excited-state properties. Special emphasis is put on the resonance Raman spectra for the study of the isomers. In the present case, resonance Raman scattering is best suited to discriminate between the isomers on the gold clusters.

Graphical abstract: A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters

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Publication details

The article was received on 13 Nov 2014, accepted on 07 Jan 2015 and first published on 09 Jan 2015


Article type: Paper
DOI: 10.1039/C4CP05280C
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Citation: Phys. Chem. Chem. Phys., 2015,17, 7648-7658
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    A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters

    F. Latorre, J. Guthmuller and P. Marquetand, Phys. Chem. Chem. Phys., 2015, 17, 7648
    DOI: 10.1039/C4CP05280C

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