Crystal and molecular structures of some organophosphorus insecticides and computer methods for structure determination. [Dissertation]

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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 ... continued below

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Pages: 144

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Lapp, R.L. January 1, 1979.

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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.

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Pages: 144

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Dep. NTIS, PC A07/MF A01.

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  • Other Information: Thesis

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  • Report No.: IS-T-878
  • Grant Number: W-7405-ENG-82
  • DOI: 10.2172/5508001 | External Link
  • Office of Scientific & Technical Information Report Number: 5508001
  • Archival Resource Key: ark:/67531/metadc1093215

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  • January 1, 1979

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  • Feb. 10, 2018, 10:06 p.m.

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  • April 17, 2018, 2:22 p.m.

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Lapp, R.L. Crystal and molecular structures of some organophosphorus insecticides and computer methods for structure determination. [Dissertation], report, January 1, 1979; Iowa. (digital.library.unt.edu/ark:/67531/metadc1093215/: accessed December 11, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.