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Structural Studies of 1,1-Dimethyl-2-oxy-1-silacyclohexane by Means of Matrix Isolation Infrared Absorption Spectroscopy

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journal contribution
posted on 19.03.2015, 00:00 by Justinas Ceponkus, Mindaugas Jonusas, Colin P. Cotter, Milda Pucetaite, Valdemaras Aleksa, Gamil A. Guirgis, Valdas Sablinskas
Infrared spectra of gaseous, liquid, and matrix-isolated samples of newly synthesized 1,1-dimethyl-2-oxy-1-silacyclohexane were recorded. Raman spectra of 1,1-dimethyl-2-oxy-1-silacyclohexane in liquid and solid states were obtained in the temperature range from 170 to 340 K. Ab initio HF and DFT B3LYP calculations were performed in order to determine the possible conformations of 1,1-dimethyl-2-oxy-1-silacyclohexane and to make accurate assignment of the vibrational spectral bands. The study confirms the existence of only one chair-type conformer of 1,1-dimethyl-2-oxy-1-silacyclohexane.