Chemical synthesis and high resolution spectroscopic characterization of 1-aza-adamantane-4-one c9h13no from the microwave to the infrared

Pirali, Olivier

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https://hdl.handle.net/2142/91443 Copy

Description

Title

Chemical synthesis and high resolution spectroscopic characterization of 1-aza-adamantane-4-one c9h13no from the microwave to the infrared

Author(s)

Pirali, Olivier

Contributor(s)

• Fusco, Caterina
• Annese, Cosimo
• D'accolti, Lucia
• Boudon, Vincent
• Goubet, Manuel

Issue Date

2016-06-21

Keyword(s)

Fundamental interest

Abstract

\begin{wrapfigure}{l}{0pt} \includegraphics[width=5.5cm]{AzaAdamantanone.eps} %\caption{Calculated structure} \end{wrapfigure} We have synthesized 1-aza-adamantane-4-one (C$_9$H$_{13}$NO) starting from commercial 1,4-cyclohexanedionemonoethylene acetal and tosylmethylisocianide and following a procedure described in details in the literature.\footnote{Black, R. M. Synthesis, 1981, 829} The high degree of sample purity was demonstrated by gas chromatography and mass spectrometric measurements, and its structure evidenced by 1H and 13C NMR spectroscopy. We present a thorough spectroscopic characterization of this molecule by gas phase vibrational and rotational spectroscopy. Accurate vibrational frequencies have been determined by infrared and far-infrared spectra. The pure rotational spectrum of the molecule has been recorded both by cavity-based Fourier-transform microwave spectroscopy in the 2-20 GHz region, by supersonically expanding the vapor pressure of the warm sample, and by room-temperature absorption spectroscopy in the 140-220 GHz range. Quantum-chemical calculations have enabled a fast analysis of the spectra. Accurate sets of rotational and centrifugal distorsion parameters of 1-aza-adamantane-4-one in its ground state and five vibrationally excited states have been derived from these measurements.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

En

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http://hdl.handle.net/2142/91443

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Copyright 2016 by the authors

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