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

Federico Latorre; Julien Guthmuller; Philipp Marquetand

doi:10.1039/c4cp05280c

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

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.

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Authors (3)

Federico Latorre
- University of Vienna Institute of Theoretical Chemistry
Julien Guthmuller prof. dr hab.
Philipp Marquetand
- University of Vienna Institute of Theoretical Chemistry

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DOI:: Digital Object Identifier (open in new tab) 10.1039/c4cp05280c
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Category:: Articles
Type:: artykuł w czasopiśmie wyróżnionym w JCR
Published in:: PHYSICAL CHEMISTRY CHEMICAL PHYSICS no. 17, pages 7648 - 7658,
ISSN: 1463-9076
Language:: English
Publication year:: 2015
Bibliographic description:: Latorre F., Guthmuller J., Marquetand P.: A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters// PHYSICAL CHEMISTRY CHEMICAL PHYSICS. -Vol. 17, (2015), s.7648-7658
DOI:: Digital Object Identifier (open in new tab) 10.1039/c4cp05280c
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