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Proceedings Paper

Rotational spectrum, conformation and dipole moment of 4-methyl-1,3-dioxane
Author(s): A. A. Shapkin; R. V. Galeev; L. N. Gunderova; M. G. Fayzullin; A. H. Mamleev
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Paper 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 ΔJ = 0.1496(6) kHz, ΔJK = 0.157(5) kHz, ΔK = 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): μa = 0.73(1), μb = 1.32(1), c = 1.36(1) and μtot = 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.

Paper Details

Date Published: 13 December 2006
PDF: 5 pages
Proc. SPIE 6580, 15th Symposium on High-Resolution Molecular Spectroscopy, 658006 (13 December 2006); doi: 10.1117/12.724843
Show Author Affiliations
A. A. Shapkin, Institute of Molecule and Crystal Physics (Russia)
R. V. Galeev, Institute of Molecule and Crystal Physics (Russia)
L. N. Gunderova, Institute of Molecule and Crystal Physics (Russia)
M. G. Fayzullin, Institute of Molecule and Crystal Physics (Russia)
A. H. Mamleev, Institute of Molecule and Crystal Physics (Russia)


Published in SPIE Proceedings Vol. 6580:
15th Symposium on High-Resolution Molecular Spectroscopy

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