Conformational Landscapes and Infrared Spectra of Gas-phase Interstellar Molecular Clusters [(C3 H3 N)(CH3 OH)n , n = 1-4

The Journal of Physical Chemistry. a
Zhaoli ZhangYongjun Hu

Abstract

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+AMn-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 A...Continue Reading

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