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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene. XII. 1,2-Di-tert-butyl-3,3-dimethylcyclopropene

par de Meijere, Armin;Sokolov, Viktor V.;Yufit, Dmitry S.Dmitry;Panchenko, Yurii;De Mare, George ;Abramenkov, Alexander;Lokshin, Boris V.;Senyavin, Vladimir M.
Référence Spectrochimica acta. Part A: Molecular and biomolecular spectroscopy, 75, 4, page (1253-1260)
Publication Publié, 2010-04

Article révisé par les pairs

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Résumé :

The synthesis of 1,2-di-tert-butyl-3,3-dimethylcyclopropene (I) is performed and its IR and Raman spectra are measured. Optimized geometries of I are obtained at the HF/6-31G* and CCSD/cc-pVDZ levels. The ab initio calculated spectra are used for the assignments of the experimental spectral data. The results obtained are compared with the corresponding data for 3,3-dimethylbut-1-ene and 3,3-dimethylcyclopropene. These experimental data and the total vibrational analysis of I supplement the information obtained in the series of investigations of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl, and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene. © 2009 Elsevier B.V. All rights reserved.