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Title: ed@ed : a new gas-phase electron diffraction structural refinement program
Author: Johnston, Blair Fraser
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 2002
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As gas-phase electron diffraction (GED) is only used routinely for structure determination by a small number of groups world-wide, structural refinement software tends to be developed specifically for each particular group. Work in this thesis is concerned with the upgrading of the old MS-DOS based structural refinement software, Ed96, to a new MS-Windows application, ed@ed, complete with graphical user interface. The modifications made to the original Ed96 code in producing ed@ed warranted thorough testing to ensure that errors had not been introduced to the new program. Seven distinctive structural refinements were carried out using ed@ed in order to achieve this. The test cases presented in this thesis are 1,3,5-trisilylbenzene and hexasilylbenzene (in chapter 3), 1 -bromopentaborane(9) and 2-bromopentaborane(9) (in chapter 4), Ru(η-C5Me5) (η-C5F5) (in chapter 5) and Me3SnC4F9 and Me3SnO2CC2F5 (in chapter 6).
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available