MD Study of Stokes Shifts in Ionic Liquids: Temperature Dependence.
作者： Eric C. Wu , Hyung J. Kim
关键词: Ionic liquid 、 Analytical chemistry 、 Stokes shift 、 Hexafluorophosphate 、 Diatomic molecule 、 Chemistry 、 Atmospheric temperature range 、 Absorption (chemistry) 、 Solvation 、 Molecular dynamics
摘要: Effects of temperature on Stokes shifts, solvation structure, and dynamics in ionic liquids EMI+Tf2N–, EMI+PF6–, BMI+PF6– (EMI+ = 1-ethyl-3-methylimidazolium, BMI+ 1-butyl-3-methylimidazolium, Tf2N– bis(trifluoromethylsulfonyl)imide, PF6– hexafluorophosphate) are investigated via molecular (MD) computer simulations the range 350 K ≤ T 500 K. Two different types solutes considered: a simple model diatomic solute realistic coumarin 153, both which characterized by more polar S1 less S0 states. In all three studied, shift tends to decrease with increasing temperature. For as increases, Franck–Condon energy for steady-state absorption decreases, whereas that emission increases. Our findings indicate effective polarity decreases Their an ultrafast initial decay subpicosecond time scale, followed...
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