Pure rotational and rovibrational spectroscopy of cyclopropylamine in the far-infrared region: –NH2 torsion

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Abstract
The pure rotational and rovibrational spectra of the ν27 –NH2 torsion of cyclopropylamine (CPA) in the far-infrared region were measured with a high-resolution Fourier transform infrared coupled to a synchrotron. The complex spectra reflect the presence of both trans and gauche conformers. Analysis of the pure rotational spectra (34–64 cm−1) yielded accurate rotational and centrifugal distortion constants of the ground and first two torsional excited states of trans-CPA. The fundamental, hot bands and weak overtones were identified and assigned in the 200–550 cm−1 range. Global analysis of over 19 000 transitions provides accurate energy levels of the torsional polyads up to vT = 3. The torsional levels and their rotational constants were in agreement with the theoretical results from quasiadiabatic channel reaction path Hamiltonian (RPH) calculations, emphasizing the need for molecular-specific theoretical treatments for large amplitude motions. Tunneling components of the torsional fundamental of gauche-CPA were assigned based on the RPH results and symmetry considerations, differing from previous experimental and theoretical work. This comprehensive spectroscopic characterization of CPA is crucial for its potential detection in the interstellar medium as a precursor to complex prebiotic molecules, providing essential data for future astronomical searches and advancing our understanding of nitrogen-containing organic molecules in space.
Funding Information
  • National Natural Science Foundation of China (T2222001, 22074056, 21804061)
  • Fundamental Research Funds for the Central Universities (lzujbky-2022-ey03)
  • HUN-REN Hungarian Research Network

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