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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Excited State Strucrture and Dynamics of p-Benzoquinone and Bromanil from Time-Resolved Resonance Raman Spectra and Simulation
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Excited State Strucrture and Dynamics of p-Benzoquinone and Bromanil from Time-Resolved Resonance Raman Spectra and Simulation

机译：时间分辨共振拉曼光谱和模拟的对苯醌和溴的激发态结构和动力学

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摘要

p-Benzoquinone and its halogen substituted derivatives are known to have differing reactivities in the triplet excited state. While bromanil catalyzes the reduction of octaethylporphyrin most efficiently among the halogenated p-benzoquinones, the reaction does not take place in presence of the unsubstantiated p-benzoquinone (T. Nakano and Y. Mori, Bull. Chem. Soc. Jpn., 67, 2627 (1994)). Understanding of such difference requires a detailed knowledge of the triplet state structures, normal mode compositions and excited state dynamics. In this paper, we apply a recently presented scheme (M. Puranik, S. Umapathy, J. G. Snijders, and J. Chandrasekhar, J. Chem. Phys., 115, 6106 (2001)) that combines parameters from experiment and computation in a wave packet dynamics simulation to the triplet states of p-benzoquinone and bromanil. the absorption and resonance Raman spectra of both the molecules have been simulated. The normal mode compositions and mode specific excited state displacements have been presented and compared. Time-dependent evolution of the absorption and Raman overlaps for all the observed modes has been discussed in detail. In p-benzoquinone, the initial dynamics is along the C=C stretching and C-H bending modes whereas in bromanil nearly equal displacements are observed along all the stretching coordinates.
机译：已知对苯醌及其卤素取代的衍生物在三重激发态下具有不同的反应性。溴可最有效地催化卤代对苯醌中八乙基卟啉的还原反应，但在未证实对苯醌存在的情况下，反应不会发生（T. Nakano和Y. Mori，Bull。Chem。Soc。Jpn。，67， 2627（1994））。了解这种差异需要对三重态结构，正态模组成和激发态动力学有详细的了解。在本文中，我们采用了最近提出的方案（M. Puranik，S。Umapathy，JG Snijders和J. Chandrasekhar，J。Chem。Phys。，115、6106（2001）），该方案将实验和计算中的参数结合在一起波包动力学模拟对苯并醌和溴的三重态。模拟了两个分子的吸收和共振拉曼光谱。已经提出并比较了正常模式的组成和模式特定的激发态位移。已详细讨论了所有观测模式的吸收和拉曼重叠随时间的演变。在对苯醌中，初始动力学沿C = C拉伸和C-H弯曲模式，而在溴腈中，沿所有拉伸坐标观察到几乎相等的位移。

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