MICROWAVE SPECTRUM, CENTRIFUGAL PERTURBATION, DIPOLE MOMENT, AND CONFORMATION OF 5в€’METHYLв€’1,3в€’DIOXANE
A. K. Mamleev, R. V. Galeev, L. N. Gunderova, M. G. Faizullin, A. A. Shapkinu
Keywords: 5-methyl-1, 3-dioxane, microwave spectrum, conformation, dipole moment
Pages: 667-671
Abstract
The microwave spectrum of 5-methyl-1,3-dioxane was studied in the frequency range 12-35 GHz. The а and с type rotation transitions with J ≤ 30 were identified. The rotational constants А =
4658.5244(33) MHz, В = 2383.3930(12) MHz, and С = 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, μа = 1.76 ± 0.01 D and μс = 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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