Radical anion structure of. beta. -halogen-substituted acetamides in X-ray-irradiated single crystals: an INDO and EPR study
Journal Article
·
· J. Phys. Chem.; (United States)
The anion radicals of bromodifluoroacetamide and chlorodifluoroacetamide are investigated by using the INDO method and EPR spectroscopy. INDO calculations for the anions give a spin density distribution in agreement with that suggested from experiment. Results of the analyses show that the unpaired electron occupies the sigma* orbital composed of the rho orbitals, along the C/sub ..beta../-X bond, on the carbon and the unique halogen atoms. The results are compared to the radical anion in trifluoroacetamide. The electronic structure of SCF/sub 2/CONH/sub 2//sup -/ radical anions is a ..pi..-radical anion when X = F and a sigma*-radical anion when X = Cl and Br. 2 figures, 4 tables.
- Research Organization:
- Univ. of Alabama, Tuscaloosa
- OSTI ID:
- 6674019
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 88:7; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400600* -- Radiation Chemistry
ABSORPTION SPECTRA
AMIDES
CHEMICAL RADIATION EFFECTS
CHEMICAL REACTIONS
CHEMISTRY
COMPARATIVE EVALUATIONS
DATA
DATA ANALYSIS
DECOMPOSITION
ELECTROMAGNETIC RADIATION
ELECTRON SPIN RESONANCE
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
EXTRAPOLATION
INFORMATION
IONIZING RADIATIONS
LOW TEMPERATURE
MAGNETIC RESONANCE
MOLECULAR ORBITAL METHOD
NUMERICAL DATA
NUMERICAL SOLUTION
ORGANIC BROMINE COMPOUNDS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
RADIATION CHEMISTRY
RADIATION EFFECTS
RADIATIONS
RADICALS
RADIOLYSIS
RESONANCE
SPECTRA
STRUCTURAL CHEMICAL ANALYSIS
X RADIATION
400600* -- Radiation Chemistry
ABSORPTION SPECTRA
AMIDES
CHEMICAL RADIATION EFFECTS
CHEMICAL REACTIONS
CHEMISTRY
COMPARATIVE EVALUATIONS
DATA
DATA ANALYSIS
DECOMPOSITION
ELECTROMAGNETIC RADIATION
ELECTRON SPIN RESONANCE
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
EXTRAPOLATION
INFORMATION
IONIZING RADIATIONS
LOW TEMPERATURE
MAGNETIC RESONANCE
MOLECULAR ORBITAL METHOD
NUMERICAL DATA
NUMERICAL SOLUTION
ORGANIC BROMINE COMPOUNDS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
RADIATION CHEMISTRY
RADIATION EFFECTS
RADIATIONS
RADICALS
RADIOLYSIS
RESONANCE
SPECTRA
STRUCTURAL CHEMICAL ANALYSIS
X RADIATION