Spectroscopic and Computational Characterization of 2-Aza-1,3-butadiene, a Molecule of Astrochemical Significance - Chimie ORganique & INTerfaces Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry A Année : 2022

Spectroscopic and Computational Characterization of 2-Aza-1,3-butadiene, a Molecule of Astrochemical Significance

Résumé

Being N-substituted unsaturated species, azabutadienes are molecules of potential relevance in astrochemistry, ranging from the interstellar medium to Titan’s atmosphere. 2-Azabutadiene and butadiene share a similar conjugated π system, thus allowing investigation of the effects of heteroatom substitution. More interestingly, 2-azabutadiene can be used to proxy the abundance of interstellar butadiene. To enable future astronomical searches, the rotational spectrum of 2-azabutadiene has been investigated up to 330 GHz. The experimental work has been supported and guided by accurate computational characterization of the molecular structure, energetics, and spectroscopic properties of the two possible forms, trans and gauche. The trans species, more stable by about 7 kJ/mol than gauche-2-azabutadiene, has been experimentally observed, and its rotational and centrifugal distortion constants have been obtained with remarkable accuracy, while theoretical estimates of the spectroscopic parameters are reported for gauche-2-azabutadiene.

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Origine : Publication financée par une institution

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hal-03632037 , version 1 (06-04-2022)
hal-03632037 , version 2 (06-04-2022)

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Ningjing Jiang, Mattia Melosso, Luca Bizzocchi, Silvia Alessandrini, Jean-Claude Guillemin, et al.. Spectroscopic and Computational Characterization of 2-Aza-1,3-butadiene, a Molecule of Astrochemical Significance. Journal of Physical Chemistry A, 2022, 126 (11), pp.1881-1888. ⟨10.1021/acs.jpca.2c00831⟩. ⟨hal-03632037v2⟩
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