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The microwave spectrum and molecular structure of the gas-phase heterodimer formed between argon and glycidol
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2021-01-01 , DOI: 10.1016/j.jms.2020.111407
Helen O. Leung , Mark D. Marshall , Jonah R. Horowitz , Devon J. Stuart

Abstract The microwave rotational spectrum of the gas-phase heterodimer formed between glycidol and the argon atom is measured from 5.6 to 18.1 GHz. Despite the existence of two low energy conformers for the glycidol molecule, the spectrum of only one argon-glycidol complex is observed, corresponding to the global minimum energy structure. Higher energy isomers, and indeed less abundant isotopologues of the observed species, are presumably not produced with sufficient number density to be detected under the conditions of the experiment. The spectroscopic constants obtained from the analysis of the spectrum are combined with ab initio quantum chemistry predictions for the dipole moment components to determine the structure of the lowest energy arrangement for argon-glycidol. This structure is compared with those previously observed for the argon complexes of analogous fluoromethyloxirane molecules.

中文翻译:

氩气和缩水甘油形成的气相异二聚体的微波光谱和分子结构

摘要 在 5.6 至 18.1 GHz 范围内测量了缩水甘油和氩原子之间形成的气相异二聚体的微波旋转光谱。尽管缩水甘油分子存在两种低能量构象异构体,但仅观察到一种氩-缩水甘油复合物的光谱,对应于全局最小能量结构。更高能量的异构体,以及观察到的物种的丰度更低的同位素体,可能不会以足够的数密度产生,以在实验条件下被检测到。从光谱分析中获得的光谱常数与偶极矩分量的从头算量子化学预测相结合,以确定氩-缩水甘油的最低能量排列的结构。
更新日期:2021-01-01
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