Rotational spectrum of 3-aminopropionitrile and searches for it in Sagittarius B2(N)

Aminoacetonitrile (NH2CH2CN) was detected in the interstellar medium (ISM) one decade ago in the course of a spectral survey of the hot molecular core Sagittarius (Sgr) B2(N) with the IRAM 30 m telescope. With the advent of sensitive telescopes such as the Atacama Large Millimeter/submillimeter Array (ALMA), the degree of chemical complexity in the ISM can be further explored. In the family of aminoacetonitrile, the next stage in complexity with one additional CH2 group is aminopropionitrile. This molecule has two structural isomers, a chain-like (3-aminopropionitrile, NH2CH2CH2CN) and a branched, chiral one (2-aminopropionitrile, CH3CH(NH2) CN). The latter was studied in the laboratory a few years ago and was not detected in the IRAM 30 m survey. We present the search for both isomers in the EMoCA (Exploring Molecular Complexity with ALMA) survey, a sensitive spectral survey of Sgr B2 (N) performed with ALMA. The rotational spectrum of 3-aminopropionitrile has been recorded in laboratory with a submillimeter spectrometer using solid-state sources. Helped by ab initio calculations performed for the different possible conformations, we present here the analysis based on a Watson Hamiltonian for an asymmetric one-top rotor in A-reduction performed in the frequency range 150-500 GHz for two conformers. More than 6200 lines of the ground-state and lowest excited vibrational states, corresponding to more than 8200 transitions, were assigned in the experimental spectrum. Partition functions, including the vibrational contribution of these states, and predictions in the JPL-CDMS catalog format were determined in order to search for both conformers of 3-aminopropionitrile in Sgr B2(N). Neither 3-aminopropionitrile, nor 2-aminopropionitrile are detected. The derived upper limits imply that they are at least 12 and 5 times less abundant than aminoacetonitrile, respectively. A comparison to ethyl cyanide and n-propyl cyanide detected in this source suggests that an improvement by a factor three in sensitivity may be sufficient to detect 3-aminopropionitrile, which should be within the range of our on-going follow-up project with ALMA. (C) 2017 Elsevier Inc. All rights reserved.