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Gas-phase conformations of 2-methyl-1,3-dithiolane investigated by microwave spectroscopy
Abstract : The conformational analysis of 2-methyl-1,3-dithiolane using quantum chemical calculations at some levels of theory yielded only one stable conformer with envelope geometry. However, other levels of theory indicated two envelope conformers. Analysis of the microwave spectrum recorded using two molecular jet Fourier transform microwave spectrometers covering the frequency range from 2 to 40.0 GHz confirms that only one conformer exists under jet conditions. The experimental spectrum was reproduced using a rigid-rotor model with centrifugal distortion correction within the measurement accuracy of 1.5 kHz, and molecular parameters were determined with very high accuracy. The gas phase structure of the title molecule is compared with the structures of other related molecules studied under the same experimental conditions.
https://hal.archives-ouvertes.fr/hal-03183073
Contributor : Ha Vinh Lam Nguyen Connect in order to contact the contributor
Submitted on : Friday, March 26, 2021 - 9:04:27 PM
Last modification on : Tuesday, October 19, 2021 - 6:59:31 PM
Long-term archiving on: : Sunday, June 27, 2021 - 7:19:43 PM
Contributor : Ha Vinh Lam Nguyen Connect in order to contact the contributor
Submitted on : Friday, March 26, 2021 - 9:04:27 PM
Last modification on : Tuesday, October 19, 2021 - 6:59:31 PM
Long-term archiving on: : Sunday, June 27, 2021 - 7:19:43 PM
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