Crystal and molecular structures of some organophosphorus insecticides and computer methods for structure determination. [Dissertation]
Molecular structure investigations of a set of organophosphorus insecticides have been carried out in order to acquire the data base to develop correlations between such parameters and their toxicities. The crystal and molecular structures of dimethoate (LD/sub 50/ (rats) = 600 mg/kg), IPAT, and leptophos (LD/sub 50/ (rats) = 90 mg/kg) have been determined via three-dimensional x-ray analysis. The crystal and molecular structure of (-)-..cap alpha..-phenylethylammonium (-)-0-methyl-phenylphosphonothioate was solved by conventional Patterson and Fourier techniques to a final R value of 0.057. The crystal and molecular structures of two crystalline forms of calcium formate were determined. A new least-squares refinement program was written which is much more general and efficient than any previous program. In particular, a new block-diagonal approximation has been devised which is much more economical than full-matrix refinement and appears to work much better than previous block-diagonal methods. A Howells, Phillips and Rogers test for a center of symmetry and a Wilson plot have been programmed into the data collection algorithm. Some approximations and special problems are discussed relative to implementing these routines in a real-time mode on a minicomputer. A mathematical background and program description are included for each program.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 5508001
- Report Number(s):
- IS-T-878
- Resource Relation:
- Other Information: Thesis
- Country of Publication:
- United States
- Language:
- English
Similar Records
Sub-chronic exposure to the insecticide dimethoate induces a proinflammatory status and enhances the neuroinflammatory response to bacterial lypopolysaccharide in the hippocampus and striatum of male mice
Crystal and molecular structure of organophosphorus insecticides. 10. Chlorpyrifos
Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
60 APPLIED LIFE SCIENCES
INSECTICIDES
CRYSTAL STRUCTURE
MOLECULAR STRUCTURE
ORGANIC PHOSPHORUS COMPOUNDS
COMPUTER CODES
FOURIER ANALYSIS
PATTERSON METHOD
STATISTICS
TOXICITY
X-RAY DIFFRACTION
COHERENT SCATTERING
DIFFRACTION
MATHEMATICS
ORGANIC COMPOUNDS
PESTICIDES
SCATTERING
400301* - Organic Chemistry- Chemical & Physicochemical Properties- (-1987)
553000 - Agriculture & Food Technology