Electronic structure of 1,3-dioxanes with accepting substituents

Journal Article · Sat Oct 10 00:00:00 EDT 1987 · J. Org. Chem. USSR (Engl. Transl.); (United States)

OSTI ID:7076372

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

The electronic structure of 1,3-dioxanes with accepting substituents was investigated by photoelectron spectroscopy and the SCF LCAO-MO method in the CNDO/2 approximation. Substituents at positions 2 or 5 reduce the energy of the HOMO of 1,3-dioxane with A' symmetry by 0.4-0.5 eV and the energy of the B1 orbital of A'' symmetry by 0.04-0.15 eV. The HOMO of acceptor-substituted 1,3-dioxanes becomes an orbital of A'' symmetry type. The calculated differences in the energy of the HOMO and the B1 orbital are consistent with the splitting of the first band in the photoelectron spectra.

• Research Organization: Ufa Petroleum Institute (USSR)
• OSTI ID: 7076372
• Journal Information: J. Org. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Org. Chem. USSR (Engl. Transl.); (United States) Vol. 23:5; ISSN JOCYA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
BOND ANGLE
BOND LENGTHS
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
DIMENSIONS
DIOXANE
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ENERGY LEVELS
HETEROCYCLIC COMPOUNDS
HYPERFINE STRUCTURE
IONIZATION POTENTIAL
LCAO METHOD
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
PHOTOELECTRON SPECTROSCOPY
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SIMULATION
SPECTROSCOPY