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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Substituent Effects on Dynamics at Conical Intersections: Cyclopentadienes
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Substituent Effects on Dynamics at Conical Intersections: Cyclopentadienes

机译：圆锥交叉口动力学上的取代基影响：环戊二烯

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摘要

Substituent effects on dynamics at conical intersections are investigated by means of femtosecond timeresolved photoelectron spectroscopy for cyclopentadiene and its substituted analogues 1,2,3,4-tetramethylcyclopentadiene, 1,2,3,4,5-pentamethylcyclopentadiene, and 1,2,3,4-tetramethyl-5-propylcyclopentadiene. By UV excitation to the S2 (11B2) state, the influence of these substitutions on dynamics for the initially excited S2 (11B2) surface and the spectroscopically dark S1 (21A1) surface were investigated. We observed that the dynamics depend only on a small number of specific vibrations. Whereas dynamics at the S2/S1-conical intersection are independent of substitution at the 5-position, internal conversion dynamics on the S1 (21A1) surface slow down as the inertia of the 5-substituent increases. Contrary to the expectations of simple models of radiationless transitions, an increasing density of states does not lead to faster processes, suggesting that a true dynamical picture of vibrational motions at conical intersections will be required.
机译：利用飞秒时间分辨光电子能谱研究了环戊二烯及其取代类似物1,2,3,4-四甲基环戊二烯，1,2,3,4,5-五甲基环戊二烯和1,2,3的取代基对锥形交叉口动力学的影响，4-四甲基-5-丙基环戊二烯。通过紫外线激发到S2（11B2）状态，研究了这些取代对最初激发的S2（11B2）表面和光谱暗S1（21A1）表面动力学的影响。我们观察到动力学仅取决于少量的特定振动。尽管S2 / S1圆锥形交点处的动力学独立于5位上的取代，但随着5位取代基的惯性增加，S1（21A1）表面上的内部转换动力学变慢。与无辐射跃迁的简单模型的期望相反，状态密度的增加不会导致更快的过程，这表明将需要圆锥形交叉点处振动运动的真实动力学图。

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