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Title: The X-ray crystal analyses of some organic and charge-transfer compounds, and the development of related computer programs
Author: Pollard, David R.
Awarding Body: University of Glasgow
Current Institution: University of Glasgow
Date of Award: 1968
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The thesis is divided into three main parts; the first is devoted to a brief review of the theory and methods of X-ray Crystallography, the second describes a number of computer programs devised wholly or in part by the author, and the third presents four structural analyses. The computer programs found in Part II are written in KDF 9 - ALGOL, a subset of ALGOL 60. The ASS system of crystallographic computer programs is described and two programs from its structure solution aspect are reported. These are a Fourier-coefficient weighting program which weights a structure factor, for use in a Fourier summation, depending on the probability that its phase is correct, and a program which will provide a complete analysis of structure-factor data. Two other programs, more connected with structure refinement, are then discussed, an isotropic structure-factor least-squares program and a general anisotropic structure-factor program. Part III consists of the application of the X-ray method to organic structural problems. The crystal-structure analyses of the molecular complexes of anthracene and 1,12-dimethylbenzophenanthrene with 4-bromo-2,5,7-trinitrofluorenone are described and an account of the charge-transfer bonding Involved In the compounds is given. Two further structural analyses, those of a derivative of a degradation product of a pigment obtained from the bacterium Pseudomonas lemmonieri, and of the derivative of a tertiary alcohol, obtained from a reaction designed to yield a doubly bridged tricyclic molecule, are then presented and the results discussed.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available