The molecular structure and curious motions in 1,1-difluorosilacyclopent-3-ene and silacyclopent-3-ene as determined by microwave spectroscopy and quantum chemical calculations
The molecular structure and curious motions in 1,1-difluorosilacyclopent-3-ene and silacyclopent-3-ene as determined by microwave spectroscopy and quantum chemical calculations
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通过微波光谱和量子化学计算确定 1,1-二氟硅杂环戊-3-烯和硅杂环戊-3-烯的分子结构和奇异运动
DOI：
10.1039/d1cp04286f
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发表时间：
2022
影响因子：
3.3
通讯作者：
Grubbs, G. S.
中科院分区：
文献类型：
--
作者：
McFadden, Thomas M.;Moon, Nicole;Marshall, Frank E.;Duerden, Amanda J.;Ocola, Esther J.;Laane, Jaan;Guirgis, Gamil A.;Grubbs, G. S.
合成了1，1-二氟硅杂环戊二烯-3-烯（3SiCPF 2）和硅杂环戊二烯-3-烯（3SiCP）分子，并利用啁啾脉冲傅里叶变换微波（CP-FTMW）光谱对其进行了研究。对于3SiCP，这是有史以来第一次微波研究的分子和3SiCPF 2，在这项工作中报告的光谱已结合在一个全球性的适合与以前的工作。每个光谱都包含分裂，该分裂已使用由半刚性和科里奥利耦合参数组成的汉密尔顿函数进行拟合。还对原始的3SiCPF 2工作进行了改装。报告所有拟合和方法。光谱分析提供的证据表明，该分子是平面的，这与高层次的计算是一致的，但在光谱中的分裂的来源尚未确定。
The molecules 1,1-difluorosilacyclopent-3-ene (3SiCPF2) and silacyclopent-3-ene (3SiCP) have been synthesized and studied using chirped pulse, Fourier transform microwave (CP-FTMW) spectroscopy. For 3SiCP this is the first ever microwave study of the molecule and, for 3SiCPF2, the spectra reported in this work have been combined with that of previous work in a global fit. The spectra of each contain splitting which has been fit using a Hamiltonian consisting of semirigid and Coriolis coupling parameters. A refit of the original 3SiCPF2 work was also carried out. All fits and approaches are reported. Analyses of the spectra provide evidence that the molecule is planar which is in agreement with the high-level calculations, but the source of the splitting in the spectra has not been determined.