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 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.
T. M. McFadden et al., "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," Physical Chemistry Chemical Physics : PCCP, vol. 24, no. 4, pp. 2454 - 2464, Royal Society of Chemistry, Jan 2022.
The definitive version is available at https://doi.org/10.1039/d1cp04286f
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26 Jan 2022