3,3,3-三氟丙醇两种构象单取代稀有同位素的旋转光谱

IF 1.4 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy Pub Date : 2023-02-01 DOI:10.1016/j.jms.2023.111745

Alex N. Mort, Yunjie Xu

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引用次数: 0

摘要

利用喷气冷却啁啾脉冲和腔傅里叶变换微波光谱结合量子化学计算，对3,3,3-三氟丙醇(TFP)的构象分布和相关的构象转换路径进行了实验和理论研究。测量和分析了两种TFP构象及其单取代的13C、18O和OD同位素的旋转光谱。利用非调和计算方法提取了两种构象的半实验平衡旋转常数，得到了半实验平衡几何形状。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Rotational spectra of singly substituted rare isotopologues of two conformers of 3,3,3-trifluoropropanol

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Rotational spectra of singly substituted rare isotopologues of two conformers of 3,3,3-trifluoropropanol

The conformational distribution and the associated conformational conversion paths of 3,3,3-trifluoropropanol (TFP) were explored experimentally and theoretically using jet-cooled chirped pulse and cavity Fourier transform microwave spectroscopy in tandem with quantum chemical calculations. Rotational spectra of two TFP conformers, as well as their singly substituted ¹³C, ¹⁸O, and OD isotopologues, were measured and analyzed. The semi-experimental equilibrium rotational constants of the two conformers were also extracted for all isotopologues using the anharmonic calculations and used to obtain the semi-experimental equilibrium geometries.

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来源期刊

Journal of Molecular Spectroscopy 物理-光谱学

CiteScore

2.70

自引率

21.40%

发文量

审稿时长

29 days

期刊介绍： The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.