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Formation of Stable Nitrene Surface Species by the Reaction of Adsorbed Phenyl Isocyanate at the Ge(100)-2 × 1 Surface

Formation of Stable Nitrene Surface Species by the Reaction of Adsorbed Phenyl Isocyanate at the Ge(100)-2 × 1 Surface

Keith T Wong, Jukka T Tanskanen, Stacey F Bent

Langmuir. 2013 Dec 23;29(51):15842-50.

PMID: 24359033

Abstract:

The reaction of phenyl isocyanate (PIC) following adsorption at the Ge(100)-2 × 1 surface has been investigated both experimentally and theoretically by Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy, temperature-programmed desorption, quantum chemical calculations, and molecular dynamics simulations. PIC initially adsorbs by [2 + 2] cycloaddition across the C═N bond of the isocyanate, as previously reported, but this initial product converts to a second product on the time scale of minutes at room temperature. The experimental and theoretical results show that the second product formed is phenylnitrene (C6H5N) covalently bonded to the germanium surface via a single Ge-N bond. This conclusion is further supported by FTIR spectroscopy experiments and density functional theory calculations using phenyl isocyanate-(15)N and phenyl-d5 isocyanate.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP83286560	Phenyl-d5 isocyanate		83286-56-0	Price

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