For nitrobenzene,+,+,[C4MIM]+,+,and their complexes,their geometry configurations were optimized by AM1 semi-empirical method.On the bascs of optimized configurations,the single point energies for all substances were calculated at the DFT/B3LYP/6-31+G level.The structural parameters,the Mulliken net charges,the frontier orbital energies and the binding energies,the interactions between nitrobenzene and ionic liquids were investigated in nitrobenzene and ionic liquid complexes.It was found that the diffusion...
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