Crystal Structure Analyses of Organic and Organometallic Compounds

Muir, Kenneth W (1967) Crystal Structure Analyses of Organic and Organometallic Compounds. PhD thesis, University of Glasgow.

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Abstract

The thesis is divided into three parts: the first part is a brief review of the theory and methods of x-ray crystallography, the second part describes a number of computer programmes devised either wholly or partly by the author, and in the third part accounts of three structure analyses are presented. The computer programmes described in Part II are written in ALGOL for the English Electric KDP9 Computer. The molecular functions system is a group of six programmes for interpreting the results of a structure analysis: bond lengths and interbond angles with their standard deviations, intermolecular contacts, and mean plane equations may be calculated and rigid-body vibrational analysis can be carried out. The automatic structure solution (ASS) system allows semi-automatic Fourier refinement to be performed. The minimum residual programme permits crystal structures to be refined in projection by direct calculation of the minimum R-factor. The structure analyses presented in Part III are applications of the x-ray method to organic and organo-metallic structural problems. It has been known for more than twenty years that indene can form a 1:2 adduct with dimethylacetylene-dicarboxylate. Earlier chemical and spectroscopic studies on the adduct did not lead to a successful structure determination. The molecular structure of the adduct has now been definitely established by x-ray analysis of its dibromo-derivative. The structure analyses of phenanthrenechromium tricarbonyl, C14H10Cr(CO)3, and of 9,10-dihydrophenanthrenechromium tricarbonyl, C14H12Cr(CO)3, were undertaken to obtain accurate dimensions for aromatic rings bonded to chromium. In both analyses the standard deviations of the C-C bonds range from 0.006 to 0.010 A. The results suggest that the chromium atom causes a slight increase in the mean bond length of the bonded ring without alteration of the ring symmetry. Structural studies on related arenechromium complexes are discussed.

Item Type: Thesis (PhD)
Qualification Level: Doctoral
Keywords: Physical chemistry, Organic chemistry, Computational chemistry, Molecular chemistry
Date of Award: 1967
Depositing User: Enlighten Team
Unique ID: glathesis:1967-78429
Copyright: Copyright of this thesis is held by the author.
Date Deposited: 30 Jan 2020 15:28
Last Modified: 30 Jan 2020 15:28
URI: http://theses.gla.ac.uk/id/eprint/78429

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