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

doi:10.1016/j.theochem.2005.11.011

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	245-247
Number of pages	3
Journal	Journal of Molecular Structure: THEOCHEM
Volume	759
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2005.11.011
Publication status	Published - 14 Feb 2006

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10.1016/j.theochem.2005.11.011

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title = "Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using M{\o}ller-Plesset perturbation theory",

abstract = "M{\o}ller-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.",

keywords = "Benzoquinones, Electrode potentials, MP2, MP3, Perturbation theory",

author = "Mansoor Namazian and Samira Siahrostami and Noorbala, {Mohammad R.} and Coote, {Michelle L.}",

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T1 - Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Møller-Plesset perturbation theory

AU - Namazian, Mansoor

AU - Siahrostami, Samira

AU - Noorbala, Mohammad R.

AU - Coote, Michelle L.

PY - 2006/2/14

Y1 - 2006/2/14

N2 - 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.

AB - 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.

KW - Benzoquinones

KW - Electrode potentials

KW - MP2

KW - MP3

KW - Perturbation theory

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U2 - 10.1016/j.theochem.2005.11.011

DO - 10.1016/j.theochem.2005.11.011

M3 - Article

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

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

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