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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photochemistry of bromofluorobenzenes
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Photochemistry of bromofluorobenzenes

机译：溴氟苯的光化学

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The photochemistry of low lying excited states of six different fluorinated bromobenzenes has been investigated by means of femtosecond laser spectroscopy and high level ab initio CASSCF/CASPT2 quantum chemical calculations. The objective of the work was to investigate how and to what extent light substituents, position on the benzene ring and number, would influence the dissociation mechanism of bromobenzene. In general, the actual position of a fluorine atom affects the dissociation rate to a less extent than the number of fluorine atoms. A clear connection between a lowering of a repulsive pi sigma* relative to a bound pi pi* state and the number of fluorine substituents exists, and the previously suggested model of coupling between dissociation rate and relative location of bound and repulsive state still holds for these molecules. A more elaborate examination of the electronic structure of the excited states in bromobenzenes than previously reported is presented.
机译：通过飞秒激光光谱法和高水平的从头计算CASSCF / CASPT2量子化学计算，研究了六种不同氟化溴苯低激发态的光化学。这项工作的目的是研究苯环上的轻取代基，位置和数目如何以及在多大程度上影响溴苯的离解机理。通常，氟原子的实际位置对离解速率的影响程度小于氟原子的数目。相对于结合的pi pi *状态，斥力pi sigma *的降低与氟取代基的数量之间存在明确的联系，对于这些，离解速率与结合和斥力状态的相对位置之间的耦合模型仍然成立。分子。提出了对溴苯中激发态电子结构比以前报道的更详尽的研究。

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