Gas-phase electron diffraction,vibrational spectroscopy,and quantum chemical studies of the molecular structure of 3,3-dimethyl-3-silathiane |
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| Authors: | E G Atavin L V Khristenko B V Lokshin S Samdal S V Kirpichenko L V Vilkov |
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| Institution: | (1) Omsk State University, Russia;(2) Moscow State University, Russia;(3) Institute of Organoelement Chemistry, Moscow;(4) Oslo University, Norway;(5) Institute of Organic Chemistry, Irkutsk |
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| Abstract: | The 3,3-dimethyl-3-silathiane molecule was studied by gas-phase electron diffraction and vibrational spectroscopy. The initial geometrical parameters and the force field were calculated by the B3LYP/6-311+G** method; the vibrational amplitudes of atomic pairs and vibrational corrections were calculated using the scaled B3LYP/6-311+G** force field. The molecular conformation was found to be a distorted chair with structural parameters close to the expected ones. |
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| Keywords: | gas-phase electron diffraction vibrational spectroscopy quantum chemical calculations geometrical structure 3 3-dimethyl-3-silathiane |
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