Simulations of time-dependent fluorescence in nano-confined solvents

2020-02-07 16:17:26

time cavity solvent dependent fluorescence

责任者: Thompson, W.H. 单位: Dept. of Chem., Univ. of Kansas, Lawrence, KS, USA 来源出处: Journal of Chemical Physics(J. Chem. Phys. (USA)),2004/05/01,120(17):8125-33 摘要: The time-dependent fluorescence of a model diatomic molecule with a charge-transfer electronic transition in confined solvents has been simulated. The effect of confining the solvent is examined by comparing results for solutions contained within hydrophobic spherical cavities of varying size (radii of 10-20 Å). In previous work [J. Chem. Phys. 118, 6618 (2002)] it was found that the solute position in the cavity critically affects the absorption and fluorescence spectra and their dependence on cavity size. Here we examine the effect of cavity size on the time-dependent fluorescence, a common experimental probe of solvent dynamics. The present results confirm a prediction that motion of the solute in the cavity after excitation can be important in the time-dependent fluorescence. The effects of solvent density are also considered. The results are discussed in the context of interpreting time-dependent fluorescence measurements of confined solvent systems 关键词: charge transfer states;fluorescence;molecular dynamics method;solvent effects;simulations;time-dependent fluorescence;nanoconfined solvents;model diatomic molecule;charge-transfer electronic transition;hydrophobic spherical cavities;absorption spectra;fluorescence spectra;cavity size;experimental probe;solvent dynamics;solvent density effects;diatomic molecule;chromophore;10 to 20 A