Microwave spectrum, rotational parameters, and DFT geometry calculations for trans- and cis-isomers of 2,5-dimethyl-1,3-dioxane

作者：Mamleev A Kh^*; Galeev R V; Faizullin M G

来源：Journal of Structural Chemistry, 2012, 53(6): 1056-1061.

DOI：10.1134/S0022476612060066

• trans- and cis-isomers
• 2,5-dimethyl-1,3-dioxane
• microwave spectrum
• conformation
• dipole moment
• quantum-chemical calculations

The microwave spectrum of 2,5-dimethyl-1,3-dioxane is studied. The spectrum is identified to have the a and c type rotational transitions of the trans- and cis-isomers of the molecule. The experimental frequencies of the transitions are used to calculate the rotational constants and the quartic centrifugal distortion constants of the isomers. The dipole moments are determined. Quantum chemical calculations are performed by the B3PW91/aug-cc-pVDZ density functional method. The calculated results are compared with the experimental data. The equilibrium geometries of 1,3-dioxane and 2-methyl-, 5-methyl-, and 2,5-dimethyl-1,3-dioxanes are compared. It is found that the alkyl substitution leads to a change in the ring geometry.

• 出版日期2012-11