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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Laser Induced Fluorescence Spectroscopy of a Mixed Dimer between 2-Pyridone and 7-Azaindole
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Laser Induced Fluorescence Spectroscopy of a Mixed Dimer between 2-Pyridone and 7-Azaindole

机译：2-吡啶酮与7-氮杂吲哚混合二聚体的激光诱导荧光光谱

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摘要

We report here the laser induced fluorescence excitation (FE) and dispersed fluorescence (DF) spectra of a 1:1 mixed dimer between 7-azaindole (7AI) and 2-pyridone (2PY) measured in a supersonic free jet expansion of helium.Density functional theoretical calculation at the B3LYP/6-311++G** level has been performed for predictions of the dimer geometry and normal mode vibrational frequencies in the ground electronic state.A planar doubly hydrogen-bonded structure has been predicted to be the most preferred geometry of the dimer.In the FE spectrum,sharp vibronic bands are observed only for excitation of the 2PY moiety.A large number of low-frequency vibronic bands show up in both the FE and DF spectra,and those bands have been assigned to in-plane hydrogen bond vibrations of the dimer.Spectral analyses reveal Duschinsky-type mixing among those modes in the excited state.No distinct vibronic band structure in the FE spectrum was observed corresponding to excitations of the 7AI moiety,and the observation has been explained in terms of nonradiative electronic relaxation routes involving the 2PY moiety.
机译：我们在这里报告了在氦的超音速自由射流膨胀中测量的7-氮杂吲哚（7AI）和2-吡啶酮（2PY）之间的1：1混合二聚体的激光诱导荧光激发（FE）和分散荧光（DF）光谱。已经进行了B3LYP / 6-311 ++ G **级的泛函理论计算，以预测基态电子状态下的二聚体几何构型和正常模式振动频率。平面双氢键结构被认为是最重要的在FE光谱中，仅对2PY部分的激发观察到了陡峭的振动带.FE和DF光谱中都出现了大量低频振动带，并且这些频带已分配给光谱分析揭示了在激发态下这些模式之间的Duschinsky型混合。在FE光谱中未观察到与7AI部分的激发相对应的明显的电子能带结构，并且已经用涉及2PY部分的非辐射电子弛豫途径解释了该观察结果。

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