The X-Ray Crystal Analyses of Some Organic and Charge-Transfer Compounds, and the Development of Related Computer Programs

Pollard, David R (1968) The X-Ray Crystal Analyses of Some Organic and Charge-Transfer Compounds, and the Development of Related Computer Programs. PhD thesis, University of Glasgow.

Abstract

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.

• Item Type: Thesis (PhD)
• Qualification Level: Doctoral
• Keywords: Computational chemistry, Physical chemistry
• Date of Award: 1968
• Depositing User: Enlighten Team
• Unique ID: glathesis:1968-78487
• Copyright: Copyright of this thesis is held by the author.
• Date Deposited: 30 Jan 2020 15:15
• Last Modified: 30 Jan 2020 15:15
• URI: https://theses.gla.ac.uk/id/eprint/78487