Abstract
The advances in understanding the kinetic behavior of certain environmental electron transfer (ET) systems are presented. Emphasis is placed on the homogeneous ET chemistry of transition metals, particularly the Fe II/III system, in various relevant forms. In the context of modern ET theory, we examine the utility of computational chemistry methods for the calculation of ET quantities such as the reorganization energy and electronic coupling matrix element. We discuss successful application of the methods to topics of homogeneous oxidation of dissolved metal ions by molecular oxygen in aqueous solution, as well as the prediction of electron mobility in solid phase iron oxide crystals. The examples illustrate the significant potential for many more advances in understanding environmental ET systems through the combination of ET theory and computational chemistry.
| Original language | English |
|---|---|
| Pages (from-to) | 124-136 |
| Number of pages | 13 |
| Journal | Theoretical Chemistry Accounts |
| Volume | 116 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - Aug 2006 |
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Keywords
- Electron transfer
- Electronic coupling matrix element
- Iron
- Manganese
- Polaron
- Reorganization energy
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Electron transfer in environmental systems : A frontier for theoretical chemistry. / Rosso, Kevin M.; Dupuis, Michel.
In: Theoretical Chemistry Accounts, Vol. 116, No. 1-3, 08.2006, p. 124-136.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Electron transfer in environmental systems
T2 - A frontier for theoretical chemistry
AU - Rosso, Kevin M.
AU - Dupuis, Michel
PY - 2006/8
Y1 - 2006/8
N2 - The advances in understanding the kinetic behavior of certain environmental electron transfer (ET) systems are presented. Emphasis is placed on the homogeneous ET chemistry of transition metals, particularly the Fe II/III system, in various relevant forms. In the context of modern ET theory, we examine the utility of computational chemistry methods for the calculation of ET quantities such as the reorganization energy and electronic coupling matrix element. We discuss successful application of the methods to topics of homogeneous oxidation of dissolved metal ions by molecular oxygen in aqueous solution, as well as the prediction of electron mobility in solid phase iron oxide crystals. The examples illustrate the significant potential for many more advances in understanding environmental ET systems through the combination of ET theory and computational chemistry.
AB - The advances in understanding the kinetic behavior of certain environmental electron transfer (ET) systems are presented. Emphasis is placed on the homogeneous ET chemistry of transition metals, particularly the Fe II/III system, in various relevant forms. In the context of modern ET theory, we examine the utility of computational chemistry methods for the calculation of ET quantities such as the reorganization energy and electronic coupling matrix element. We discuss successful application of the methods to topics of homogeneous oxidation of dissolved metal ions by molecular oxygen in aqueous solution, as well as the prediction of electron mobility in solid phase iron oxide crystals. The examples illustrate the significant potential for many more advances in understanding environmental ET systems through the combination of ET theory and computational chemistry.
KW - Electron transfer
KW - Electronic coupling matrix element
KW - Iron
KW - Manganese
KW - Polaron
KW - Reorganization energy
UR - http://www.scopus.com/inward/record.url?scp=33748265331&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33748265331&partnerID=8YFLogxK
U2 - 10.1007/s00214-005-0016-x
DO - 10.1007/s00214-005-0016-x
M3 - Article
AN - SCOPUS:33748265331
VL - 116
SP - 124
EP - 136
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 1-3
ER -