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

Zhaoli Zhang, Wuyi Nie, Fufei Sun, Yu Zhang, Min Xie*, Yongjun Hu

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

7 引用 (Scopus)

摘要

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 AMn (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 AMn (n = 1-4) clusters were recorded in the CH and OH vibration bands in the range of 2700-3800 cm-1. Spectra of AMn (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.

源语言英语
页(从-至)2398-2407
页数10
期刊Journal of Physical Chemistry A
124
12
DOI
出版状态已出版 - 26 3月 2020
已对外发布

指纹

探究 'Conformational Landscapes and Infrared Spectra of Gas-phase Interstellar Molecular Clusters [(C3H3N)(CH3OH)n, n = 1-4]' 的科研主题。它们共同构成独一无二的指纹。

引用此