Structure and spectra of 1,3-dioxanes. microwave spectrum, structural parameters, and ab initio calculations of 5-methyl-1,3-dioxane

Autor:	A. P. Nikitina, A. A. Shapkin, A. Kh. Mamleev, L. N. Gunderova, D. V. Shornikov, M. G. Faizullin, R. V. Galeev
Rok vydání:	2010
Předmět:	Solid-state physics Isotope Chemistry Spectrum (functional analysis) Spectral line Isotopomers Inorganic Chemistry Ab initio quantum chemistry methods Computational chemistry Materials Chemistry Physical chemistry Molecule Physical and Theoretical Chemistry Microwave
Zdroj:	Journal of Structural Chemistry. 51:238-243
ISSN:	1573-8779 0022-4766
DOI:	10.1007/s10947-010-0037-8
Popis:	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 rs and effective ro 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.
Databáze:	OpenAIRE
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