Radical anion structure of. beta. -halogen-substituted acetamides in X-ray-irradiated single crystals: an INDO and EPR study

Journal Article · Thu Mar 29 00:00:00 EST 1984 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j150651a030· OSTI ID:6674019

Samskog, P O; Kispert, L D

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), Vol. 88:7
• Country of Publication: United States
• Language: English

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
ORGANIC BROMINE COMPOUNDS
RADIOLYSIS
STRUCTURAL CHEMICAL ANALYSIS
ORGANIC CHLORINE COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ABSORPTION SPECTRA
AMIDES
COMPARATIVE EVALUATIONS
DATA ANALYSIS
ELECTRON SPIN RESONANCE
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
EXTRAPOLATION
LOW TEMPERATURE
MOLECULAR ORBITAL METHOD
RADICALS
X RADIATION
CHEMICAL RADIATION EFFECTS
CHEMICAL REACTIONS
CHEMISTRY
DATA
DECOMPOSITION
ELECTROMAGNETIC RADIATION
INFORMATION
IONIZING RADIATIONS
MAGNETIC RESONANCE
NUMERICAL DATA
NUMERICAL SOLUTION
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
RADIATION CHEMISTRY
RADIATION EFFECTS
RADIATIONS
RESONANCE
SPECTRA
400600* - Radiation Chemistry