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Structure and spectra of 1,3-dioxanes. II. Microwave spectrum, structural parameters, and ab initio calculations of 2-methyl-1,3-dioxane

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Abstract

The microwave spectra of five isotopomers with the 13C and 18O natural abundance isotopes of the 2-methyl-1,3-dioxane molecule (22–50 GHz) were studied. Rotational transitions of a and c types with 4 ≤ J ≤ 12 were identified. The rotational constants and the substitution r s and effective r o structural parameters of the molecule were determined. Ab initio calculations on 2-methyl-1,3-dioxane were performed with molecular structure optimization. The results of quantum-chemical calculations at different levels are compared with experimental data.

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Authors and Affiliations

  1. Institute of Molecular and Crystal Physics, Ural Scientific Center, Russian Academy of Sciences, Ufa

    A. Kh. Mamleev, L. N. Gunderova, R. V. Galeev, A. A. Shapkin & M. G. Faizullin

  2. Ufa State Oil Engineering University, Russia

    A. P. Nikitina, D. V. Shornikov & E. A. Kantor

Authors
  1. A. Kh. Mamleev
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  2. L. N. Gunderova
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  3. R. V. Galeev
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  4. A. A. Shapkin
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  5. M. G. Faizullin
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  6. A. P. Nikitina
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  7. D. V. Shornikov
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  8. E. A. Kantor
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Corresponding author

Correspondence to A. Kh. Mamleev.

Additional information

Original Russian Text Copyright © 2007 by A. Kh. Mamleev, L. N. Gunderova, R. V. Galeev, A. A. Shapkin, M. G. Faizullin, A. P. Nikitina, D. V. Shornikov, and E. A. Kantor

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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 6, pp. 1097–1103, November–December, 2007.

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Mamleev, A.K., Gunderova, L.N., Galeev, R.V. et al. Structure and spectra of 1,3-dioxanes. II. Microwave spectrum, structural parameters, and ab initio calculations of 2-methyl-1,3-dioxane. J Struct Chem 48, 1030–1035 (2007). https://doi.org/10.1007/s10947-007-0167-9

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  • DOI: https://doi.org/10.1007/s10947-007-0167-9

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