STRUCTURE AND SPECTRA OF 1,3-DIOXANES. MICROWAVE SPECTRUM, STRUCTURAL PARAMETERS, AND ab initio CALCULATIONS OF 5-METHYL-1,3-DIOXANE
A. K. Mamleev, L. N. Gunderova, R. V. Galeev, A. A. Shapkin, M. G. Faizullin, A. P. Nikitina, D. V. Shornikov
Keywords: 5-methyl-1, 3-dioxane, microwave spectrum, structure, quantum chemical calculations
Pages: 253-258
Abstract
In the microwave spectrum of a 5-methyl-1,3-dioxane sample, the rotational transitions of а and с types with 4 ≤ J ≤ 11 for five isotopomers of a molecule with 13С and 18О isotopes in different sites are identified in a frequency range of 18 GHz to 42 GHz. The spectroscopic constants of isotopomers are found. The substituted rs and effective rо structural parameters of 5-methyl-1,3-dioxane are determined. By the B3PW91/aug-cc-pVDZ density functional method the equilibrium structure of the molecule is calculated. The results of quantum chemical calculations are compared to the experimental data.
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