Title of article :
Reaction of tert-butyl isocyanate and tert-butyl isothiocyanate at the Ge(100) − 2 × 1 Surface
Loscutoff، PaulW نويسنده , , Paul W. K. Wong، نويسنده , , Keith T. and Bent، نويسنده , , Stacey F. Bent، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2010
The adsorption of tert-butyl isothiocyanate and tert-butyl isocyanate at the Ge(100) − 2 × 1 surface was probed using multiple internal reflection Fourier transform infrared (FTIR) spectroscopy X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) modeling. Results indicate that there are multiple surface products for each molecule. FTIR studies of tert-butyl isothiocyanate reveal adsorption through an S-dative bonded state, while XPS studies further suggest a reactive desorption product which leaves excess sulfur atoms at the surface. Studies of tert-butyl isocyanate indicate that the molecule dissociatively adsorbs at the surface, resulting in tert-butyl and germyl isocyanate groups, as the major pathway, in addition to forming several minor products, including a [2 + 2] cycloaddition product across the C=N bond. DFT was used to simulate vibrational spectra and map the reaction pathways, and confirms that the assigned products are energetically favorable.
Density functional calculations , Infrared absorption spectroscopy , Chemisorption , Germanium , Organic functionalization , X-ray photoelectron spectroscopy
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