Rotational Spectra of Unsaturated Carbon Chains Produced by Pyrolysis: The Case of Propadienone, Cyanovinylacetylene, and Allenylacetylene

Autor: Alessio Melli, Mattia Melosso, Luca Bizzocchi, Silvia Alessandrini, Ningjing Jiang, Francesca Tonolo, Salvatore Boi, Giorgia Castellan, Carlotta Sapienza, Jean-Claude Guillemin, Luca Dore, Cristina Puzzarini
Přispěvatelé: Alma Mater Studiorum Università di Bologna [Bologna] (UNIBO), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), This work has been supported by MIUR (PRIN Grant Number 202082CE3T) and by the University of Bologna (RFO funds)., Melli, Alessio, Melosso, Mattia, Bizzocchi, Luca, Alessandrini, Silvia, Jiang, Ningjing, Tonolo, Francesca, Boi, Salvatore, Castellan, Giorgia, Sapienza, Carlotta, Guillemin, Jean-Claude, Dore, Luca, Puzzarini, Cristina
Rok vydání: 2022
Předmět:
Zdroj: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2022, 126 (36), pp.6210-6220. ⟨10.1021/acs.jpca.2c05018⟩
ISSN: 1520-5215
1089-5639
Popis: International audience; Several interstellar molecules are highly reactive unsaturated carbon chains, which are unstable under terrestrial conditions. Laboratory studies in support of their detection in space thus face the issue of how to produce these species and how to correctly model their rotational energy levels. In this work, we introduce a general approach for producing and investigating unsaturated carbon chains by means of selected test cases. We report a comprehensive theoretical/experimental spectroscopic characterization of three species, namely, propadienone, cyanovinylacetylene, and allenylacetylene, all of them being produced by means of flash vacuum pyrolysis of a suitable precursor. For each species, quantum-chemical calculations have been carried out with the aim of obtaining accurate predictions of the missing spectroscopic information required to guide spectral analysis and assignment. Rotational spectra of the title molecules have been investigated up to 400 GHz by using a frequency-modulation millimeter-/submillimeter-wave spectrometer, thus significantly extending spectral predictions over a wide range of frequency and quantum numbers. A comparison between our results and those available in the literature points out the clear need of the reported laboratory measurements at higher frequencies for setting up accurate line catalogs for astronomical searches.
Databáze: OpenAIRE
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