Electronic structure of substituted 1,3-dioxanes

Journal Article · Sat Dec 19 23:00:00 EST 1987 · J. Org. Chem. USSR (Engl. Transl.); (United States)

OSTI ID:6289694

Bresler, I D; Akhmatdinov, R T; Kantor, E A; Rakhmankulov, D L

The electronic structure of 1,3-dioxane was determined by the CNDO/2, MINDO/3, and MNDO methods, nonempirically on the STO-3GF basis set, and by photoelectron spectroscopy. It was shown that the direction of the acid-catalyzed reactions is determined by the composition and the energy of the HOMO, which is formed by a symmetrical combination of the unshared electron pairs of the oxygen atoms. In 5,5-dimethyl-1,3-dioxane the HOMO is an antisymmetric combination of the unshared electron pairs of the oxygen atoms.

• OSTI ID: 6289694
• Journal Information: J. Org. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Org. Chem. USSR (Engl. Transl.); (United States) Vol. 23:7; ISSN JOCYA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ATOMIC MODELS
BINDING ENERGY
CHROMATOGRAPHY
COMPUTERIZED SIMULATION
DIOXANE
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ENERGY
HETEROCYCLIC COMPOUNDS
IONIZATION POTENTIAL
LINE WIDTHS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
PHOTOELECTRON SPECTROSCOPY
QUANTUM MECHANICS
SEPARATION PROCESSES
SIMULATION
SPECTROSCOPY