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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Nonradiative decay dynamics of methyl-4-hydroxycinnamate and its hydrated complex revealed by picosecond pump-probe spectroscopy
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Nonradiative decay dynamics of methyl-4-hydroxycinnamate and its hydrated complex revealed by picosecond pump-probe spectroscopy

机译：皮秒泵浦探针光谱揭示了4-羟基肉桂酸甲酯及其水合配合物的非辐射衰变动力学

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摘要

The lifetimes of methyl 4-hydroxycinnamate (OMpCA) and its mono-hydrated complex (OMpCA-H2O) in the S1 state have been measured by picosecond pump-probe spectroscopy in a supersonic beam. For OMpCA, the lifetime of the S1-S0 origin is 8-9 ps. On the other hand, the lifetime of the OMpCA-H2O complex at the origin is 930 ps, which is ～ 100 times longer than that of OMpCA. Furthermore, in the complex the S1 lifetime shows rapid decrease at an energy of ~200 cm~(-1) above the origin and finally becomes as short as 9 ps at ～500 cm~(-1). Theoretical calculations with a symmetry-adapted cluster-configuration interaction (SAC-CI) method suggest that the observed lifetime behavior of the two species is described by nonradiative decay dynamics involving trans → cis isomerization. That is both OM/)CA and OMpCA-H2O in the S1 state decay due to the trans →cis isomerization, and the large difference of the lifetimes between them is due to the difference of the isomerization potential energy curve. In OMpCA, the trans →cis isomerization occurs smoothly without a barrier on the S1 surface, while in the OMpCA-H2O complex, there exists a barrier along the isomerization coordinate. The calculated barrier height of OMpCA-H2O is in good agreement with that observed experimentally.
机译：已经通过皮秒泵浦探针光谱法在超声束中测量了S1状态下的4-羟基肉桂酸甲酯（OMpCA）及其一水合复合物（OMpCA-H2O）的寿命。对于OMpCA，S1-S0来源的寿命为8-9 ps。另一方面，原点的OMpCA-H2O复合物的寿命是930 ps，比OMpCA的寿命长约100倍。此外，在该复合物中，S1寿命在比原点高约200 cm〜（-1）的能量处迅速降低，并最终在〜500 cm〜（-1）短至9 ps。用对称适应的簇-构型相互作用（SAC-CI）方法进行的理论计算表明，观察到的两个物种的寿命行为是由涉及反式→顺式异构化的非辐射衰变动力学描述的。 S1状态下的OM /）CA和OMpCA-H2O都由于反式→顺式异构化而衰减，并且它们之间的寿命差异很大是由于异构化势能曲线的差异。在OMpCA中，顺式→顺式异构化顺利进行，而在S1表面没有障碍，而在OMpCA-H2O络合物中，沿着异构化坐标存在一个障碍。计算得出的OMpCA-H2O势垒高度与实验观察到的高度一致。

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