I. G. Bresler, V. B. Kobychev, R. T. Akhmatdinov
Jul 1, 1987
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Journal
Chemistry of Heterocyclic Compounds
Abstract
The three-dimensional and electron structures of 2-substituted 1,3-dioxanes were investigated by the SCF MO LCAO method within the MNDO approximation. Satisfactory agreement between the calculated and experimental geometrical and energy parameters was obtained. The highest occupied molecular orbital (HOMO) of 2-methyl-, 2-trichloromethyl-, 2-trifluoromethyl-, and 2,2-bis(chloromethyl)-1,3-dioxanes has A' symmetry. The results of the calculations were compared with data from electron-diffraction studies and the photoelectronic spectra.