Spectra and structure of silicon compounds. XVII Raman and infrared spectra and vibrational assignment for hexamethyldisilane and ab initio calculations for disilane and hexamethyldisilane |
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| Affiliation: | 1. Peter the Great St. Petersburg Polytechnic University, St. Petersburg, Russia;2. Ioffe Institute of the Russian Academy of Sciences, St. Petersburg, Russia;3. St. Petersburg State University, St. Petersburg, Russia;1. Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Kraków, Poland;2. Faculty of Materials Science and Ceramics, AGH-University of Science and Technology, Mickiewicza 30, 30-059 Kraków, Poland;3. Technolutions, Jana Pawła II 52/56, 99-400 Łowicz, Poland |
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| Abstract: | The IR spectra of gaseous and solid hexamethyldisilane between 4000 and 25 cm−1 and the far-IR spectrum of the liquids from 450 to 25 cm−1 have been recorded. The Raman spectra have been recorded from 3500 to 10 cm−1 for all three physical phases. Assisted by ab initio calculations, the vibrational spectrum of hexamethyldisilane has been assigned under D3d symmetry and the results of a normal coordinate analysis are discussed. No spectral features indicative of free internal rotation have been observed. Gradient ab initio calculations have been carried out for the disilane and hexamethyldisilane molecules using different types of basis sets. The structural parameters, rotational constants, unscaled and scaled frequencies and harmonic force constants have been reported for both disilane and hexamethyldisilane. |
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