Communication: Infrared spectroscopy of protonated allyl-trimethylsilane: Evidence for the β-silyl effect | Zendy

Barbara Chiavarino | Zendy; Maria Elisa Crestoni | Zendy; Joël Lemaire | Zendy; Philippe Maı̂tre | Zendy; Simonetta Fornarini | Zendy

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Communication: Infrared spectroscopy of protonated allyl-trimethylsilane: Evidence for the β-silyl effect

Author(s) -

Barbara Chiavarino,

Maria Elisa Crestoni,

Joël Lemaire,

Philippe Maı̂tre,

Simonetta Fornarini

Publication year - 2013

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4818729

Subject(s) - trimethylsilane , protonation , chemistry , infrared spectroscopy , hyperconjugation , trimethylsilyl , dissociation (chemistry) , infrared multiphoton dissociation , photochemistry , silylation , double bond , spectroscopy , infrared , medicinal chemistry , ion , organic chemistry , molecule , catalysis , physics , quantum mechanics , optics

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. © 2013 AIP Publishing LLC

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