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Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethyl cyclopropene V. 3,3-Dimethyl-1-(trimethylgermyl)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, 60, 3, page (519-526)
Publication Publié, 2004-02

Article révisé par les pairs

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Résumé :

3,3-Dimethyl-1-(trimethylgermyl)cyclopropene (I) was synthesised using a standard procedure. The IR and Raman spectra of I in the liquid phase were measured. The molecular geometry of I was optimised completely at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* force field was calculated and scaled using the set of scale factors transferred from those determined previously for scaling the theoretical force fields of 3,3-dimethylbutene-1 and 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The assignments of the observed vibrational bands were performed using the theoretical frequencies calculated from the scaled HF/6-31G*//HF/6-31G* force field and the ab initio values of the IR intensities, Raman cross-sections and depolarisation ratios. The theoretical spectra are given. The completely optimised structural parameters of I and its vibrational frequencies are compared with corresponding data of related molecules. © 2003 Elsevier B.V. All rights reserved.