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

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 pi 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.

Automated summary

As N-substituted unsaturated species, azabutadienes have potential relevance in astrochemistry. In this study, the rotational spectrum of 2-azabutadiene was investigated up to 330 GHz to enable future astronomical searches. The experimental work was supported by accurate computational characterization, and the stability and spectroscopic properties of trans and gauche-2-azabutadiene were studied.