Rotational spectrum, conformation and dipole moment of 4-methyl-1,3-dioxane

A. A. Shapkin; R. V. Galeev; L. N. Gunderova; M. G. Fayzullin; A. H. Mamleev

doi:10.1117/12.724843

13 December 2006 Rotational spectrum, conformation and dipole moment of 4-methyl-1,3-dioxane

A. A. Shapkin, R. V. Galeev, L. N. Gunderova, M. G. Fayzullin, A. H. Mamleev

Author Affiliations +

Proceedings Volume 6580, 15th Symposium on High-Resolution Molecular Spectroscopy; 658006 (2006) https://doi.org/10.1117/12.724843
Event: 15th Symposium on High-Resolution Molecular Spectroscopy, 2006, Nizhny Novgorod, Russian Federation

Abstract

The rotational spectrum of 4-methyl-1,3-dioxane, C₅H₁₀0₂, has been recorded from 16.0 to 40.0 GHz. The a-, b- and C- type transitions with J≤57 have been observed and assigned for the normal species in the ground vibrational state. The rotational constants and the quartic centrifugal distortion constants were determined to be A = 4802.335(2) MHz, B = 2376.163(1) MHz, C = 1738.852(1) MHz and Δ_J = 0.1496(6) kHz, Δ_JK = 0.157(5) kHz, Δ_K = 0.76(3) kHz, δJ = 0.0423(1) kHz, δK 0.260(3) kHz. Stark effect measurements were used to determine the projections of the dipole moment on the principal inertial axes (in Debye units): μ_a = 0.73(1), μ_b = 1.32(1), _c = 1.36(1) and μ_tot = 2.03(2). Comparison of the experimental rotational constants and dipole moment components with results of ab initio calculations (B3PW91/aug-cc-pVDZ) shown that 4-methyl-l,3-dioxane exist in chair form with equatorial orientation of methyl group.

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A. A. Shapkin, R. V. Galeev, L. N. Gunderova, M. G. Fayzullin, and A. H. Mamleev "Rotational spectrum, conformation and dipole moment of 4-methyl-1,3-dioxane", Proc. SPIE 6580, 15th Symposium on High-Resolution Molecular Spectroscopy, 658006 (13 December 2006); https://doi.org/10.1117/12.724843

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