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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene III. 3,3-dimethyl-1-(trimethylsilyl)cyclopropene

par De Mare, George ;Panchenko, Yurii;Abramenkov, Alexander;Baird, Mark;Tverezovsky, Viacheslav;Nizovtsev, Alexey;Bolesov, Ivan
Référence Spectrochimica acta. Part A: Molecular and biomolecular spectroscopy, 59, 9, page (2063-2072)
Publication Publié, 2003-07

Article révisé par les pairs

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Résumé :

The experimental Raman and IR vibrational spectra of 3,3-dimethyl-1-(trimethylsilyl)cyclopropene in the liquid phase were recorded. Total geometry optimisation was carried out at the HF/6-31G* level and the HF/6-31G*//HF/6-31G* force field was computed. This force field was corrected by scale factors determined previously (using Pulay's method) for correction of the HF/6-31G*//HF/6-31G* force fields of 3,3-dimethylbutene-1, 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The theoretical vibrational frequencies calculated from the scaled quantum mechanical force field and the theoretical intensities obtained from the quantum mechanical calculation were used to construct predicted spectra and to perform the vibrational analysis of the experimental spectra. © 2003 Elsevier Science B.V. All rights reserved.