Theoretical Insight into the Inelastic Electron Tunneling Spectra of an Anil Derivative

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• 作者：Audrey S茅gerie ; Vincent Li茅geois ; Beno卯t Champagne ; Li-Li Lin ; Yi Luo
• 刊名：Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：December 5, 2013
• 年：2013
• 卷：117
• 期：48
• 页码：12783-12795
• 全文大小：871K
• 年卷期：v.117,no.48(December 5, 2013)
• ISSN：1520-5215

文摘

First-principles simulations have been employed to simulate the inelastic electron tunneling (IET) spectra of the enol and keto forms of an anil molecular switch and to analyze them with respect to the character of the vibrational normal modes. When the molecules are sandwiched between Au plates, the dominant IET signatures appear at very similar voltages for both forms, but their intensities are clearly different, which makes IET an efficient technique to probe the molecular state of the switch. The IET-active modes are also similar for both anil forms and consist of in-plane molecular motions, CC and ring stretching, and C-H bending motions. Moreover, the IET activity of the vibrational modes specific to the enol and keto forms, i.e., those involving bending motions of the C鈥揙鈥揌 and C鈥揘鈥揌 groups, respectively, demonstrates that IET spectroscopy is an efficient technique to distinguish unambiguously between the two states of the keto/enol switch.