Abstract

We have synthesized 1-aza-adamantan-4-one (C9H13NO) starting from commercial 1,4-cyclohexanedio nemonoethylene acetal and tosylmethylisocianide, following a procedure already described in the liter-ature. The high degree of sample purity was demonstrated by gas chromatography and mass spectromet-ric measurements and its structure evidenced by 1H and 13C NMR spectroscopy. Among numerous interests in physical chemistry, this target molecule is of high relevance for mechanistic evaluation and the synthesis of novel pharmaceutical compounds. We present a thorough spectroscopic study of this molecule by gas phase vibrational and rotational spectroscopy. Accurate vibrational frequencies have been determined from 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. Accurate sets of rotational and centrifugal distortion parameters of 1-aza-adamantan-4-one in its ground state and in five vibrationally excited states have been derived from these measurements and compared to accurate quantum chemical calculations. The hyperfine parameters have been discussed in terms of molecular structure around the nitrogen quadru-pole nucleus.

Autore Pugliese

• D'accolti Lucia

Tutti gli autori

• ANNESE C.;D'ACCOLTI L.

Titolo volume/Rivista

Non Disponibile

Anno di pubblicazione

2017

ISSN

0022-2852

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

Ultimo Aggiornamento Citazioni

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Numero di citazioni Scopus

2

Ultimo Aggiornamento Citazioni

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Settori ERC

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Codici ASJC

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