Rotational spectroscopy of imidazole: Accurate spectroscopic information for three vibrationally excited states and the heavy-atom isotopologues up to 295 GHz

Autor: Amanda L. Steber, Brooks H. Pate, Jean-Claude Guillemin, Andrea Pietropolli Charmet, Gayatri Batra, Benjamin E. Arenas, Paola Caselli, Melanie Schnell, Brent J. Harris, Barbara M. Giuliano, Luca Bizzocchi
Přispěvatelé: Deutsches Elektronen-Synchrotron [Hamburg] (DESY), Christian-Albrechts-Universität zu Kiel (CAU), Max-Planck-Institut für Extraterrestrische Physik (MPE), University of Ca’ Foscari [Venice, Italy], University of Virginia, 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), Università Ca' Foscari di Venezia, National Science Foundation, NSF, Centre National d’Etudes Spatiales, CNES, European Research Council, ERC: 638027, European Project: 638027,H2020,ERC-2014-STG,ASTROROT(2015), University of Virginia [Charlottesville], Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Arenas B.E., Batra G., Steber A.L., Bizzocchi L., Pietropolli Charmet A., Giuliano B.M., Caselli P., Harris B.J., Pate B.H., Guillemin J.-C., Schnell M.
Rok vydání: 2021
Předmět:
Zdroj: Journal of Molecular Spectroscopy
Journal of Molecular Spectroscopy, 2021, 378, pp.111452. ⟨10.1016/j.jms.2021.111452⟩
Journal of molecular spectroscopy 378, 111452 (2021). doi:10.1016/j.jms.2021.111452
Journal of Molecular Spectroscopy, Elsevier, 2021, 378, pp.111452. ⟨10.1016/j.jms.2021.111452⟩
ISSN: 0022-2852
1096-083X
DOI: 10.1016/j.jms.2021.111452
Popis: Journal of molecular spectroscopy 378, 111452 (2021). doi:10.1016/j.jms.2021.111452
We report our analysis of the pure rotational spectra of low-lying vibrationally excited states and heavy-atom rare isotopologues of imidazole. To facilitate searches for imidazole in the interstellar medium, we previously described the analysis of the rotational spectrum of the imidazole main isotopologue across the 2–295 GHz range, and we extend this analysis here. Structure optimisation and anharmonic frequency calculations were performed to aid the spectral analysis. Three vibrationally excited states of imidazole were assigned in our room-temperature spectra, with energies up to approximately 670 cm$^{−1}$ above the vibronic ground state. The vibrational states could act as temperature probes in warmer star-forming regions. The $^{13}$C and $^{15}$N heavy-atom isotopologues were assigned, which allowed for the structure of imidazole in the gas phase to be determined. Structural comparisons are drawn between the related heterocyclic molecules hydantoin and imidazolidine. An experimental gas-phase structure of the former is also determined in this work. The potential detection of the isotopologues could help deduce formation pathways towards imidazole and other nitrogen-containing cyclic compounds in interstellar space.
Published by Academic Press, Orlando, Fla.
Databáze: OpenAIRE
Externí odkaz: