Published September 1980
| Version v1
Journal article
INDO characterization of α-halogen interaction in planar radicals from irradiated 5-halouracils
Description
Numerical calculations of electronic properties of 5-halogen-substituted uracils and of spin-density distributions in radicals formed from them upon ionizing irradiation are presented using the RHF/CI method within the INDO framework. The set of parameters used for Cl, Br, and I is given. For radicals, in addition to the halogen-hyperfine interaction, the g-tensor elements and the quadrupolar interaction are calculated. The results are used to discuss the characteristics of α-halogen interaction in >C-Hal fragments. (author)
Additional details
Publishing Information
- Journal Title
- J. Magn. Resonance
- Journal Volume
- 40
- Journal Issue
- 3
- Series
- J. Magn. Resonance.
- Journal Page Range
- 415-437
- ISSN
- 0022-2364
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- United Kingdom
- INIS RN
- 12591113
- Subject category
- S38: RADIATION CHEMISTRY, RADIOCHEMISTRY AND NUCLEAR CHEMISTRY;
- Descriptors DEI
- BROMOURACILS; ELECTRONIC STRUCTURE; IODOURACILS; ORGANIC CHLORINE COMPOUNDS; RADICALS; RADIOLYSIS
- Descriptors DEC
- ANTIMETABOLITES; ANTIMITOTIC DRUGS; AZINES; CHEMICAL RADIATION EFFECTS; CHEMICAL REACTIONS; DECOMPOSITION; DRUGS; HETEROCYCLIC COMPOUNDS; HYDROXY COMPOUNDS; ORGANIC BROMINE COMPOUNDS; ORGANIC COMPOUNDS; ORGANIC HALOGEN COMPOUNDS; ORGANIC IODINE COMPOUNDS; ORGANIC NITROGEN COMPOUNDS; PYRIMIDINES; RADIATION EFFECTS; URACILS