Skip to main content
SpringerLink
Log in

Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent

  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract.

Quercetin and its radicals were investigated at the B3LYP density functional level with the aim of determining the energetic and spectroscopic parameters and the factors that influence their antioxidant activity in the gas phase and in aqueous solution. The results indicated that the antioxidant ability of quercetin is mainly due to the orthodiphenolic moiety but also to the presence of the C=C double bond of the pyrone ring. Differences in the stability order of the isomers of quercetin’s radicals were found in going from vacuum to solvent. Hyperfine coupling constants were computed to help the interpretation of the intricate ESR spectrum of quercetin.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

Acknowledgments.

We gratefully acknowledge the Universitá della Calabria and MIUR for financial support.

Author information

Authors and Affiliations

  1. Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d’Eccellenza MURST, Universitá della Calabria, I-87030, Arcavacata di Rende (CS), Italy

    Monica Leopoldini, Tiziana Marino, Nino Russo & Marirosa Toscano

Authors
  1. Monica Leopoldini
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Tiziana Marino
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Nino Russo
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Marirosa Toscano
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Marirosa Toscano.

Additional information

Contribution to the Jacopo Tomasi Honorary Issue

Rights and permissions

Reprints and permissions

About this article

Cite this article

Leopoldini, M., Marino, T., Russo, N. et al. Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent. Theor Chem Acc 111, 210–216 (2004). https://doi.org/10.1007/s00214-003-0544-1

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00214-003-0544-1

Keywords

Search

Navigation