Solvent dependent photophysical properties of two chromone derivatives, namely 7-amino-2-methyl chromone (AMC) and 3-cyano chromone (CyC), were studied by time-resolved fluorescence spectroscopy, density functional theory (DFT) calculation and molecular dynamics (MD) simulation. Contributions from different solvatochromic parameters were quantitatively estimated using Lippert-Mataga relation, uni-parametric E_T(30) and multi-parametric Kamlet–Taft and/or Catalán relations. Notable solvatochromic shift in emission peak was estimated for CyC (Δλ = 130 nm) in comparison with AMC (Δλ = 53 nm). While both solvent hydrogen bond donation acidity and acceptance basicity is important in AMC photophysics, the latter is insignificant for CyC. Estimation of hydrogen bonding pattern in hydrated structures of AMC and CyC derived from MD simulation reveals that specific hydrogen bond donation of the solvent to carbonyl oxygen of the chromones is the most important microstructure modulating the spectral behavior in both the cases, augmenting the experimental observation as well as DFT results.

通过时间分辨荧光光谱，密度泛函理论（DFT）计算和分子动力学研究了两种色酮衍生物（7-氨基-2-甲基色酮（AMC）和3-氰基色酮（CyC））的溶剂依赖性光物理性质。 MD）模拟。使用Lippert-Mataga关系，单参数E _T定量估算了来自不同溶剂化变色参数的贡献（30）以及多参数Kamlet-Taft和/或Catalán关系。与AMC（Δλ= 53 nm）相比，CyC（Δλ= 130 nm）的发射峰明显出现溶剂化变色。虽然溶剂氢键给体的酸度和可接受性都对AMC光物理很重要，但后者对CyC却无关紧要。从MD模拟得出的AMC和CyC的水合结构中氢键模式的估计表明，在两种情况下，溶剂向色酮的羰基氧的特定氢键给定是调节光谱行为的最重要的微观结构，从而增加了实验观察以及DFT结果。