Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Møller-Plesset perturbation theory

Mansoor Namazian, Samira Siahrostami, Mohammad R. Noorbala, Michelle L. Coote

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)

Abstract

Møller-Plesset perturbation theory at the level of third order (MP3) is used to compute two-electron reduction potentials for some substituted benzoquinones in aqueous solution. The calculations are carried out at the MP2 and MP3 levels with the use of continuum solvation method of PCM to mimic to role of solvent. Emphasis is placed on the use of two and third corrections of gas-phase energies. This model also gives electrode potential values in agreement with the experimental results.

Original languageEnglish
Pages (from-to)245-247
Number of pages3
JournalJournal of Molecular Structure: THEOCHEM
Volume759
Issue number1-3
DOIs
Publication statusPublished - 14 Feb 2006
Externally publishedYes

Keywords

  • Benzoquinones
  • Electrode potentials
  • MP2
  • MP3
  • Perturbation theory

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