【摘 要】
：
The structural and electronic properties of an excess electron(EE)in the ionic liquid(IL),trimethylbutylammonium chloride and trimethylbutylammonium nitrate([N1114][Cl] and [N1114][NO3]),were explored
【机 构】
：
School of Chemistry and Chemical Engineering,Shandong University,Jinan 250100,People's Republic of
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The structural and electronic properties of an excess electron(EE)in the ionic liquid(IL),trimethylbutylammonium chloride and trimethylbutylammonium nitrate([N1114][Cl] and [N1114][NO3]),were explored using ab initio molecular dynamics simulations.Surprisingly,the excess electron does not localize systematically on the positively charged cations.In [N1114][Cl] IL,cation decides the electronic states of the EE.N-C bond cleavages due to the addition of EE in case of [N1114][Cl] and the products vary as the change of the EEs location.Analyzing the snapshots of the trajectories,we find that the H atoms of leaving group have no--interaction with Cl anion,which indicates the Cl anion stabilizes the IL.The injected electron resides in anion and the electronic states can be characterized by delocalized states in [N1114][NO3] IL during the simulation time.[NO3] anion accommodates the excess electron by out-of-plane bending vibration and the transfer period of the charge is basically equivalent to the out-of-plane bending vibration period(40 fs)of an [NO3] anion.Depending on the chemical nature of IL,and especially on the anions,excess electrons can localize on cations or anions.These findings hint at possible design strategies for controlling electron localization,where electron transfer or transport across species can be facilitated or blocked depending on the alignment of the electronic levels of the individual species.
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