Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: revisited by quantum mechanics/molecular mechanics (QM/MM) simulations.
作者： Haibo Ma , Yingjin Ma
DOI: 10.1063/1.4808442
关键词: Excited state 、 Ground state 、 Solvent effects 、 Phosphorescence 、 Absorption (chemistry) 、 Quantum mechanics 、 Stokes shift 、 Triplet state 、 QM/MM 、 Chemistry
摘要: The accurate simulation of fluorescence and phosphorescence spectra in solution remains a huge challenge due to the difficulty simulating excited state dynamics condensed phase. In this work we revisit solvent effect on electronic absorption, fluorescence, acetone by virtue quantum mechanics/molecular mechanics (QM/MM) equilibrium simulations for both ground (S0) lowest singlet (S1) triplet (T1) states aqueous acetone, which use periodic boundary conditions hundreds explicit molecules are free empirical electrostatic fittings states. Our calculated effects acetone's n → π* (S0 S1) absorption (0.25–0.31 eV) ← (S1 S0) emission (0.03–0.04 as well Stokes shift (0.22–0.27 good accordance with experimental results (0.19 0.31, −0.02 0.05, 0.14 0.33 eV, respectively). We also predict small water (−0.05 0.03 S1 ...
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