Conformational effect on the almost free internal rotation in 4-hexyn-3-ol studied by microwave spectroscopy and quantum chemistry
The microwave spectrum of 4-hexyn-3-ol, CH3—C≡C—CH(OH)—CH2CH3, was recorded in the frequency range of 2–26.5 GHz by molecular jet Fourier transform microwave spectroscopy. The conformational analysis based on quantum chemical calculations yielded nine conformers exhibiting C1 symmetry, of which thre...
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| Veröffentlicht in: | The Journal of chemical physics 2018-10, Vol.149 (14), p.144306-144306 |
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| creator | Eibl, Konrad Stahl, Wolfgang Kleiner, Isabelle Nguyen, Ha Vinh Lam |
| description | The microwave spectrum of 4-hexyn-3-ol, CH3—C≡C—CH(OH)—CH2CH3, was recorded in the frequency range of 2–26.5 GHz by molecular jet Fourier transform microwave spectroscopy. The conformational analysis based on quantum chemical calculations yielded nine conformers exhibiting C1 symmetry, of which three could be assigned in the experimental spectrum. The propynyl methyl group CH3—C≡C— experiences internal rotation with a very low barrier due to the presence of the cylindrically symmetric —C≡C— group serving as a spacer to the rest of the molecule, which is 7.161 012(7) cm−1, 4.236 5(26) cm−1, and 7.901 6(39) cm−1 for the three assigned conformers, respectively. The spectrum was analyzed with the program XIAM using the combined axis method and the program BELGI-C1 using the rho axis method and a very flexible Hamiltonian which yields fits with root-mean-square deviations within the measurement accuracy. |
| doi_str_mv | 10.1063/1.5044542 |
| format | Article |
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The conformational analysis based on quantum chemical calculations yielded nine conformers exhibiting C1 symmetry, of which three could be assigned in the experimental spectrum. The propynyl methyl group CH3—C≡C— experiences internal rotation with a very low barrier due to the presence of the cylindrically symmetric —C≡C— group serving as a spacer to the rest of the molecule, which is 7.161 012(7) cm−1, 4.236 5(26) cm−1, and 7.901 6(39) cm−1 for the three assigned conformers, respectively. 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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Chemical Sciences Conformational analysis Fourier transforms Microwave spectroscopy or physical chemistry Organic chemistry Quantum chemistry Rotation Symmetry Theoretical and |
| title | Conformational effect on the almost free internal rotation in 4-hexyn-3-ol studied by microwave spectroscopy and quantum chemistry |
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