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.
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14 October 2018
Research Article|
October 09 2018
Conformational effect on the almost free internal rotation in 4-hexyn-3-ol studied by microwave spectroscopy and quantum chemistry Available to Purchase
Konrad Eibl;
Konrad Eibl
1
Institute of Physical Chemistry, RWTH Aachen University
, Landoltweg 2, D-52074 Aachen, Germany
2
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université Paris Diderot, Institut Pierre Simon Laplace
, 61 Avenue du Général de Gaulle, F-94010 Créteil, France
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Wolfgang Stahl;
Wolfgang Stahl
1
Institute of Physical Chemistry, RWTH Aachen University
, Landoltweg 2, D-52074 Aachen, Germany
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Isabelle Kleiner;
Isabelle Kleiner
2
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université Paris Diderot, Institut Pierre Simon Laplace
, 61 Avenue du Général de Gaulle, F-94010 Créteil, France
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Ha Vinh Lam Nguyen
Ha Vinh Lam Nguyen
a)
2
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université Paris Diderot, Institut Pierre Simon Laplace
, 61 Avenue du Général de Gaulle, F-94010 Créteil, France
a)Author to whom correspondence should be addressed: [email protected].
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Konrad Eibl
1,2
Wolfgang Stahl
1
Isabelle Kleiner
2
Ha Vinh Lam Nguyen
2,a)
1
Institute of Physical Chemistry, RWTH Aachen University
, Landoltweg 2, D-52074 Aachen, Germany
2
Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), CNRS UMR 7583, Université Paris-Est Créteil, Université Paris Diderot, Institut Pierre Simon Laplace
, 61 Avenue du Général de Gaulle, F-94010 Créteil, France
a)Author to whom correspondence should be addressed: [email protected].
J. Chem. Phys. 149, 144306 (2018)
Article history
Received:
June 13 2018
Accepted:
September 20 2018
Citation
Konrad Eibl, Wolfgang Stahl, Isabelle Kleiner, Ha Vinh Lam Nguyen; Conformational effect on the almost free internal rotation in 4-hexyn-3-ol studied by microwave spectroscopy and quantum chemistry. J. Chem. Phys. 14 October 2018; 149 (14): 144306. https://doi.org/10.1063/1.5044542
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