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Photoelectron spectroscopy and circular dichroism of a chiral metal–organic complex

  • Chirality in Chemistry and Biophysics
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Abstract

A comparison between theoretical and experimental results for the photoelectron intensity and circular dichroism is reported for the valence electron states of the metal complex Δ-Cobalt(III) tris-acetylacetonate. The measured intensities of the valence features and their dichroic behaviour are reproduced in the time dependent density functional theory (TDDFT) framework. The satisfactory agreement between theoretical and experimental results in the photon energy range 15–29 eV proves that the TDDFT procedure is suitable for describing electronic processes and circular dichroism.

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Acknowledgments

This work has been supported by grants from MIUR Programmi di Ricerca di Interesse Nazionale (PRIN) of Italy. A generous CINECA ISCRA B HP10BFIMTY grant for computer time on the IBM SP6 of CINECA (Bologna, Italy) is gratefully acknowledged. The work is also partially supported by the MIUR PRIN 2009W2W4YF. Thanks are due also to Dr. F. Cattaruzza for the resolution of the racemic Co(acac)3 molecule.

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Authors and Affiliations

  1. Istituto Struttura della Materia, C.N.R., Via del Fosso del Cavaliere 100, 00133, Rome, Italy

    D. Catone, S. Turchini, G. Contini, T. Prosperi & N. Zema

  2. Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Via L. Giorgieri 1, 34127, Trieste, Italy

    M. Stener & P. Decleva

  3. Unità di Trieste, Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali, INSTM, Trieste, Italy

    M. Stener & P. Decleva

  4. DEMOCRITOS CNR-IOM National Simulation Center, Trieste, Italy

    M. Stener & P. Decleva

  5. Sincrotrone Trieste, 34149, Basovizza (Trieste), Italy

    V. Feyer & K. C. Prince

  6. IOM-CNR, 34149, Basovizza (Trieste), Italy

    K. C. Prince

  7. Centro interdipartimentale Nanoscienze and Nanotecnologie and Strumentazione (NAST), University of Rome “Tor Vergata”, 00133, Rome, Italy

    G. Contini

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  1. D. Catone
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  2. S. Turchini
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  3. M. Stener
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  4. P. Decleva
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  5. G. Contini
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  7. V. Feyer
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  8. K. C. Prince
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  9. N. Zema
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Correspondence to S. Turchini.

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Catone, D., Turchini, S., Stener, M. et al. Photoelectron spectroscopy and circular dichroism of a chiral metal–organic complex. Rend. Fis. Acc. Lincei 24, 269–275 (2013). https://doi.org/10.1007/s12210-013-0245-1

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  • DOI: https://doi.org/10.1007/s12210-013-0245-1

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