Abstract
The microwave spectrum of 5-methyl-1,3-dioxane was studied in the frequency range 12–35 GHz. The a and c type rotation transitions with J≤30 were identified. The rotational constants A = 4658.5244(33) MHz, B = 2383.3930(12) MHz, and C = 1724.28907(88) MHz and the quartic constants of the centrifugal distortion of the molecule in the ground vibrational state were determined. The components of the dipole moment were found, μ a = 1.76 ± 0.01 D and μ c = 1.10 ± 0.01 D; the net dipole moment of the molecule is μ = 2.08 ± 0.01 D. 5-Methyl-1,3-dioxane was calculated by the B3PW91/aug-cc-pVDZ density functional theory method. The calculated data are compared with the experimental data. The most stable conformation is the chair conformation with an equatorial orientation of the methyl group.
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Original Russian Text Copyright © 2008 by A. Kh. Mamleev, R. V. Galeev, L. N. Gunderova, M. G. Faizullin, and A. A. Shapkin
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Translated from Zhurnal Strukturnoi Khimii, Vol. 49, No. 4, pp. 667–671, July–August, 2008.
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Mamleev, A.K., Galeev, R.V., Gunderova, L.N. et al. Microwave spectrum, centrifugal perturbation, dipole moment, and conformation of 5-methyl-1,3-dioxane. J Struct Chem 49, 639–643 (2008). https://doi.org/10.1007/s10947-008-0088-2
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DOI: https://doi.org/10.1007/s10947-008-0088-2