Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4818729
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Funding
- Universita di Roma La Sapienza
- European Union [IC010-03]
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beta-trimethylsilyl-2-propyl cation has been formed by the gas phase protonation of allyltrimethylsilane and characterized by infrared multiple photon dissociation spectroscopy. The experimental C-beta-C-alpha(+) 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 beta-stabilizing effect due to hyperconjugation of the trimethylsilyl group in the beta-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. (C) 2013 AIP Publishing LLC.
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