X-Ray Crystal Analysis of Acid Salts, and Tris-Ethyl-Sulphonyl Methane: Development of Related Computer Programs

McGregor, Douglas R (1967) X-Ray Crystal Analysis of Acid Salts, and Tris-Ethyl-Sulphonyl Methane: Development of Related Computer Programs. PhD thesis, University of Glasgow.

Abstract

The phase problem of X-ray crystallography is stated, some of the methods available for its solution are surveyed and their theoretical background is outlined. ' Three computer programs written by the author, are described. These are a program for scanning three-dimensional density maps, which automatically produces interpolated coordinates for every peak in the map; a program for sorting crystallographic reflexion data into order by the Miller indices; and a program which supplies a suitable weighting-scheme for structure-factor-least-squares refinement. The "ASS" system of crystallographic computer programs is then described with special reference to the method of storing the crystallographic data, and the features which enable it, in some cases, to obtain the positions of all the light atoms automatically, given the position of only the heavy-atom. The crystal structure analysis of tris (ethyl sulphonyl) methane is described, and the structure obtained is compared to that of tris (methyl sulphonyl) methane. A description is given of the course of the structure analyses of three acid salts, potassium hydrogen dianisate, potassium hydrogen dicrotonate and rubidium hydrogen dicrotonate, and their structures, which all contain short hydrogen bonds, are discussed.

• Item Type: Thesis (PhD)
• Qualification Level: Doctoral
• Keywords: Computational chemistry, Physical chemistry
• Date of Award: 1967
• Depositing User: Enlighten Team
• Unique ID: glathesis:1967-78455
• Copyright: Copyright of this thesis is held by the author.
• Date Deposited: 28 Feb 2020 12:09
• Last Modified: 28 Feb 2020 12:09
• URI: https://theses.gla.ac.uk/id/eprint/78455