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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An Optical and Theoretical Investigation of the Utrafast Dynamics of a Bisthienylethene-Based Photochromic Switch
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An Optical and Theoretical Investigation of the Utrafast Dynamics of a Bisthienylethene-Based Photochromic Switch

机译：基于双噻吩乙烯的光致变色开关的超快动力学的光学和理论研究

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摘要

The switching behavior of 1,2-bis(5-phenyl-2-methylthien-3-yl)cyclopentene is studied by means of polarization selective nonlinear optical spectroscopy and time-dependent density functional theory. The combined information from the observed population and orientational dynamics together with the results of theoretical calculations show that on a subpicosecond time scale rapid mixing an relaxation of electronic states occur, before switching takes place. Such preswitching dynamics was not studied in detail in these systems before. Then, the switching process itself occurs by the formation of a C-C bond in the central cyclopentene ring with a time constant of 4.2 ps. Driven by the ring closure, the side groups of the switch molecules rotate to a nearly coplanar conformation with a time constant of about 8 ps. The switching process is completed by relaxation of the vibrationally hot ground state of the closed form of the molecule to thermal equilibrium.
机译：利用偏振选择性非线性光学光谱和时间相关的密度泛函理论研究了1,2-双（5-苯基-2-甲基噻吩-3-基）环戊烯的开关行为。来自观察到的种群和取向动力学的综合信息以及理论计算的结果表明，在亚皮秒级的时间尺度上，快速混合会在切换发生之前发生电子态的弛豫。之前没有在这些系统中详细研究过这种预切换动力学。然后，通过在中央环戊烯环中以4.2 ps的时间常数形成C-C键来进行转换过程本身。在闭环的驱动下，开关分子的侧基以大约8 ps的时间常数旋转成几乎共面的构象。通过使分子的闭合形式的振动热基态松弛到热平衡来完成切换过程。

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