1-ethylsilacyclopentane 低能构象的微波光谱

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Journal of Molecular Spectroscopy Pub Date : 2024-01-01 DOI:10.1016/j.jms.2023.111872
Josie R. Glenn , J.E. Isert , Jacob D. Bethke , Gamil A. Guirgis , G.S. Grubbs II
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引用次数: 0

摘要

利用啁啾脉冲傅立叶变换微波光谱法观测到了 1-ethylsilacyclopentane 的微波旋转光谱,并首次进行了报道。观测到了能量最低的三种构象,并与沃森-S 半刚性哈密顿方程进行了拟合,拟合精度在实验范围内。量子化学计算结果与确定的旋转常数的误差均在≈1%以内,从而使人们确信它们是实验结构的准确表征。离心畸变项 DJK 和 DK 虽然看起来很大,但由于没有观察到光谱分裂或过渡展宽等明显证据,因此被确定为具有物理意义。我们进行了第二矩分析,并将其与类似的硅环戊烷进行了比较,但尚不清楚该物种是否遵循了之前确定的趋势。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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The microwave spectrum of the low energy conformers of 1-ethylsilacyclopentane

The microwave rotational spectrum of 1-ethylsilacyclopentane has been observed using chirped-pulse, Fourier transform microwave spectroscopy and has been reported for the first time. The lowest three energetic conformers were observed and fit to a Watson S semirigid Hamiltonian to within experimental accuracy. The quantum chemical calculations are all within ≈1% of the determined rotational constants, providing confidence that they are accurate representations of the experimental structure. Centrifugal distortion terms DJK and DK, although seemingly large, have been determined to be physically meaningful as no apparent evidence such as splittings in the spectrum or transition broadening was observed. A second moment analysis was undertaken and compared to similar silacyclopentanes, but it is not clear if this species follows previously determined trends.

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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
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.
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