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Progress in Chemistry 2012, Vol. 24 Issue (06): 1094-1104 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

Structures and Time-Evolution Dynamics of Solvated Electron in Ionic Liquids

Bu Yuxiang   

  1. Institute of Theoretical Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
  • Received: Revised: Online: Published:
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Structures, states and time-evolution dynamics of excess electron in ionic liquid medium are surveyed. On the basis of the ab initio calculations and molecular dynamics simulations, we discussed the solvation energetics, structural characters, possible existing states and state-to-state conversion mechanisms associated with solvation of excess electron in the imidazolium-type, the pyridinium-type, and the quaternary ammonium-type chloride room temperature ionic liquids, and a representative alkali-metal halide molten salt, and analyzed the nature of efficient conduction of electrons in such media and the important role of constituent ions of the ionic liquids. The conduction band structure consisted of the lowest unoccupied molecular orbital of the cations is a decisive factor in determining the solvated states and stability of the excess electron in ionic liquids, and any factors which affect or change the conduction band structure do considerably affect solvation of excess electron in ionic liquids. However, the rapid state-to-state conversion dynamics and electron migration do not sensitively depend on the diffusion dynamics of the constituent ions, but are controlled by ionic liquid fluctuation. This kind of solvated-electron-based electron migration mechanism provides a new electron transfer pathway in such ionic media or other liquid media. Contents
1 Introduction
2 Computation and molecular dynamics simulation methods
3 Electronic structure of ionic liquids
4 Presolvation state of excess electron
5 Time-evolution dynamics of solvated electron
6 Structures and properties of solvated electron
7 Conclusions and outlook
Key words: solvated electron, ionic liquids, localized state, diffusive state, time-evolution dynamics of electron

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