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Excited State Dynamics of Isolated 6‐ and 8‐Hydroxyquinoline Molecules
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-10-06 , DOI: 10.1002/cphc.202000626 Jean-Michel Mestdagh 1 , Lionel Poisson 2
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-10-06 , DOI: 10.1002/cphc.202000626 Jean-Michel Mestdagh 1 , Lionel Poisson 2
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The photoinduced dynamics of isolated n‐hydroxyquinoline (nHQ) molecules (n=6,8) was investigated in femtosecond pump‐probe experiments. A qualitative difference was found between 8HQ and 6HQ. After an initial rapid decay corresponding to the departure of the initial wavepacket out of the Franck‐Condon region of the excitation, the 8HQ probe signal decays to zero in 0.37 ps whereas a much longer time constant of 10.4 ps is observed in 6HQ. This interrogates on the role played by the intramolecular H‐bond N
HO which is at play the 8HQ molecule. Ab‐initio were performed at the MCSCF/aug‐cc‐pVDZ level on the 8HQ molecule to help the discussion. A complex energy landscape was found, which includes a conical intersection.
中文翻译：
分离的6和8羟基喹啉分子的激发态动力学
在飞秒泵浦探针实验中研究了分离的n-羟基喹啉（nHQ）分子（n = 6,8）的光诱导动力学。发现8HQ和6HQ之间存在质的差异。在对应于初始波包离开激发的弗兰克-康登区的初始快速衰减之后，8HQ探针信号在0.37 ps时衰减为零，而在6HQ中观察到更长的10.4 ps的时间常数。这询问了分子内氢键N
HO在8HQ分子中的作用。从头开始在8HQ分子上以MCSCF / aug-cc-pVDZ水平进行，以帮助讨论。发现了一个复杂的能源格局，其中包括一个圆锥形交叉点。
更新日期：2020-11-18
HO which is at play the 8HQ molecule. Ab‐initio were performed at the MCSCF/aug‐cc‐pVDZ level on the 8HQ molecule to help the discussion. A complex energy landscape was found, which includes a conical intersection.
中文翻译：
分离的6和8羟基喹啉分子的激发态动力学
在飞秒泵浦探针实验中研究了分离的n-羟基喹啉（nHQ）分子（n = 6,8）的光诱导动力学。发现8HQ和6HQ之间存在质的差异。在对应于初始波包离开激发的弗兰克-康登区的初始快速衰减之后，8HQ探针信号在0.37 ps时衰减为零，而在6HQ中观察到更长的10.4 ps的时间常数。这询问了分子内氢键N
HO在8HQ分子中的作用。从头开始在8HQ分子上以MCSCF / aug-cc-pVDZ水平进行，以帮助讨论。发现了一个复杂的能源格局，其中包括一个圆锥形交叉点。
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