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Communication: Infrared spectroscopy of protonated allyl-trimethylsilane: Evidence for the β-silyl effect
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See supplementary material at http://dx.doi.org/10.1063/1.4818729
for experimental methods, Cartesian coordinates (Table IS), geometrical parameters of isomer 1
calculated at B3LYP/6-311++G(2df,2p) and at MP2/6-311++G(2df,2p) level of theory (Table IIS), experimental and calculated vibrational modes of isomer 1
(Table IIIS); geometrical parameters (Table IVS); zero point energies (Table VS), and experimental IRMPD spectrum and computed IR spectra (isomer 1-5
) (Figure 1S). [Supplementary Material]
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β-trimethylsilyl-2-propyl cation has been formed by the gas phase protonation of allyl-trimethylsilane and characterized by infrared multiple photon dissociation spectroscopy. The experimental Cβ-Cα + stretching feature at 1586 cm−1, remarkably blue-shifted with respect to a C−C single bond stretching mode, is indicative of high double bond character, a signature of β-stabilizing effect due to hyperconjugation of the trimethylsilyl group in the β-position with respect to the positively charged carbon. Density functional theory calculations at the B3LYP/6-311++G(2df,2p) level yield the optimized geometries and IR spectra for candidate isomeric cations and for neutral and charged reference species.
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