Conformational Landscapes and Infrared Spectra of Gas-phase Interstellar Molecular Clusters [(C₃H₃N)(CH₃OH)_n, n = 1–4]

Acrylonitrile (A) is one of the important interstellar molecules, which is considered closely related to the origin of life. And methanol (M) is one of the commonly used solvents, which is also found in outer space. Herein, we obtained the infrared (IR) spectra of size-selected AM_n (n = 1–4) clusters in supersonic jet by monitoring their fragments of H⁺AM_n–1 (n = 1–4) with vacuum ultraviolet single-photon soft ionization/IR-depletion technique. IR spectra of AM_n (n = 1–4) clusters were recorded in the CH and OH vibration bands in the range of 2700–3800 cm^–1. Spectra of AM_n (n = 1–4) clusters are similar in the CH stretching regions, while those show significant variations in the OH stretching regions with the increase of methanol molecules. Calculated IR spectra, which were predicted with the B3LYP-D3­(BJ)/aug-cc-pVDZ method, were employed to compare with the experimental results. For AM, AM₂, and AM₃, the structures with the methanol cyclic hydrogen bonded with [N1–C4­(H6)] of acrylonitrile are more stable than the other H-bonded structures. For the most stable structures of AM₄, however, the results show that the acrylonitrile is binding to a H-bonded ring formed by OH groups of four methanol molecules. The AM, AM₂, and AM₃ conformers with the single ring on the C₁ side of acrylonitrile, such as C₁-AM-a, C₁-AM₂-a, and C₁-AM₃-a, are dominant in the gas phase, while the C₂-AM₄-a conformer with the H-bonded ring formed by the OH groups on the C₂ side of acrylonitrile is more stable than that of CM₄-A-a in our experimental conditions (>130 K). These findings may provide valuable insight into the microsolvation process of the interstellar molecules and other biomolecules in gas phase.