An EPR and quantum-chemical study of the electronic structure of radical-anions of biologically active derivatives of 5-nitrofuran

Journal Article · Sat May 01 00:00:00 EDT 1982 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00746595· OSTI ID:6593099

Luzhokov, V B; Kuropteva, Z V; Orlov, V S; Pulatova, M K

The electron-acceptor properties of a number of 5-nitrofuran derivatives containing azomethine, vinylquinoline, and other groups, have been studied, and the parameters of the electronic structure of the radical-anions of these compounds have been established. The radical-anions in solution have been identified from the electronic absorption and EPR spectra. The electronic structure of the radical-anions has been determined from the EPR spectra and the results of quantum-chemical calculations by the INDO method with allowance for the solvation of the nitro-group. The nitro-group is the principal electron-acceptor in the compounds studied. The change in the electron-acceptor properties of the substances studied has been followed from the calculated values of the energies of the lowest unoccupied MO and the nucleophilicity indices c/sub i/*/sup 2/.

• Research Organization: Academy of Sciences of USSR
• OSTI ID: 6593099
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 22:6; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ANIONS
AZIDO COMPOUNDS
AZINES
CHARGED PARTICLES
DATA
ELECTRON SPIN RESONANCE
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
FURANS
HETEROCYCLIC COMPOUNDS
HYPERFINE STRUCTURE
INFORMATION
IONS
MAGNETIC RESONANCE
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
PYRIDINES
QUINOLINES
RESONANCE
SPECTRA