Structure and spectra of 1,3-dioxanes. microwave spectrum,structural parameters and <Emphasis Type="Italic">ab initio</Emphasis> calculations of 1,3-dioxane |
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| Authors: | A Kh Mamleev L N Gunderova R V Galeev A A Shapkin M G Faizullin N V Gorbunova D V Shornikov E A Kantor |
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| Institution: | (1) Institute of Physics of Molecules and Crystals, Ufa Scientific Center, Russian Academy of Sciences, Ufa;(2) Ufa State Oil Technical University, Russia |
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| Abstract: | Microwave spectra of the 1,3-dioxane molecule (C4H8O2) with the main isotopic composition and four its isotopomers (13C(2)12C3H8 16O2, 13C(4)12C3H8 16O2, 13C(5)12C3H8 16O2, 18O(1)12C4H8 16O) are investigated in a frequency range of 28–44 GHz. Rotational transitions of b-and c-types with 2 ≤ J ≤ 5 are identified. Rotational constants, quartic constants of centrifugal distortion, isotope-substituted r s-and effective r 0-structures of the molecule ring are determined. Experimental data are compared to the results of quantum chemical calculations of different levels. |
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| Keywords: | 1 3-dioxane microwave spectrum r s-structure |
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