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

Glenn, Josie R.; Isert, J.E.; Bethke, Jacob D.; Guirgis, Gamil A.; Grubbs, G.S.

doi:10.1016/j.jms.2023.111872

Journal of Molecular Spectroscopy

2024

DOI: 10.1016/j.jms.2023.111872

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

Josie R. Glenn,

J.E. Isert,

Jacob D. Bethke

et al.

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2024

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Cited by 2 publications

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Rotational spectroscopy and structure of 1,1-dichloro-1-silacyclohex-2-ene

Davies,

Moon,

Duerden

et al. 2024

Journal of Molecular Spectroscopy

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Rotational spectroscopy and structure of 1,1-dichloro-1-silacyclohex-2-ene

Davies,

Moon,

Duerden

et al. 2024

Journal of Molecular Spectroscopy

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Rotational spectrum, structure, and quadrupole coupling of cyclopropylchloromethyldifluorosilane

Davies,

Hanna,

Lutas

et al. 2024

The Journal of Chemical Physics

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Cyclopropylchloromethyldifluorosilane, c-C3H5SiF2CH2Cl, has been synthesized, and its rotational spectrum has been recorded by chirped-pulse Fourier transform microwave spectroscopy. The spectral analysis of several isotopologues indicates the presence of two distinct conformations in the free-jet expansion, which are interconvertible through a rotation of the chloromethyl group. A partial substitution structure is presented for the lower energy conformation and is compared to the equilibrium structure obtained from quantum chemical calculations. Additionally, the presence of the chlorine nucleus leads to the rotational transitions splitting into multiple hyperfine components and χaa, a measure of the electric field gradient along the a axis, is unusually small at merely +0.1393(73) MHz. Various common ab initio and density functional theory methods fail to predict good quadrupole coupling constants (in the principal axis system) that adequately reproduce the observed hyperfine splitting, although diagonalizing the quadrupole coupling tensor from the principal axis system into a nucleus-centered axis system reveals that, overall, these methods calculate reasonably the electric field gradient about the chlorine nucleus. Finally, a total of nine electric dipole forbidden, quadrupole allowed transitions are observed in the rotational spectra of the parent species of the higher energy conformation and the 37Cl isotopologue of the lower energy conformation. These include those of x-type (no change in parity of Ka or Kc), which, to our knowledge, is the first time such transitions have been observed in a chlorine-containing molecule.

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

Cited by 2 publications

References 22 publications

Rotational spectroscopy and structure of 1,1-dichloro-1-silacyclohex-2-ene

Rotational spectroscopy and structure of 1,1-dichloro-1-silacyclohex-2-ene

Rotational spectrum, structure, and quadrupole coupling of cyclopropylchloromethyldifluorosilane

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